2023
338. Zhu, C.; Pham, L.N.; Yuan, X.; Ouyang, H.; Coote, M.L.; Zhang, X., High Electric Fields on Water Microdroplets Catalyze Spontaneous and Fast Reactions in Halogen-Bond Complexes J. Am. Chem. Soc. (2023) https://doi.org/10.1021/jacs.3c08818.
337. Delaney, A.R.; Kroeger, A.A.; Coote, M.L.; Colebatch, A.L., Oxidative Addition and β-hydride Elimination by a Macrocyclic Dinickel Complex: Observing Bimetallic Elementary Reactions Chem. Eur. J. (2023) https://doi.org/10.1002/chem.202302366
336. Yuan, T. ; Chen, J. ; Pham, L. N.; Paul, S.; White, L. V.; Li, J.; Lan, P.; Coote, M.L.; Banwell, M. G.; He, Y., Visible Light-mediated Syntheses of Unsymmetrical Methylene- bridged bis-Heterocycles via an Alkoxy Radical Relay Reaction Org. Chem. Front. (2023) 10, 4649-4657. https://doi.org/10.1039/D3QO00754E
335. Audran, G.; Bagryanskaya, E.G.; Bikanga, R.; Coote, M.L.; Guselnikova, O.; Hammill, C.L.; Marque, S.R.A.; Mellet, P.; Postnikovf, P.S., Dynamic Covalent Bond: Modes of Activation of the C—ON Bond in Alkoxyamines, Prog. Polym. Sci. (2023) 144, 101726. https://doi.org/10.1021/jacs.3c04363
334. Pei, Z.; Magann, N.L.; Sowden, M.J.; Murphy, R.B.; Gardiner, M.G.; Sherburn, M.S.; Coote, M.L., Computational and Experimental Confirmation of the Diradical Character of para-Quinonedimethide, J. Am. Chem. Soc. (2023) 145, 16037-16044. https://doi.org/10.1021/jacs.3c04363
333. Jiang, S.; Xie, Y.; Xie, Y.; Yu, L.; Yan, X.; Zhao, F.; Mudugamuwa, C.J.; Coote, M.L.; Jia, Z.; Zhang, K., Lewis acid-induced reversible disproportionation of TEMPO enables aqueous aluminium radical batteries, J. Am. Chem. Soc. (2023) 145, 14519–14528. https://doi.org/10.1021/jacs.3c04203
332. Belotti, M.; El-Tahawy, M.M.T.; Garavelli, M.; Coote, M.L.; Iyer, K.S.; Ciampi, S., Separating convective from diffusive mass transport mechanisms in ionic liquids by redox pro-fluorescence microscopy, Anal. Chem. (2023) 95, 9779–9786. https://doi.org/10.1021/acs.analchem.3c00168
331. Pople, J.M.M.; Nicholls, T.P.; Pham, L.N.; Bloch, W.M.; Lisboa, L.S.; Perkins, M.V.; Gibson, C.T.; Coote, M.L.; Jia, Z.; Chalker, J.M., Electrochemical synthesis of poly(trisulfides), J. Am. Chem. Soc. (2023) 145, 11798–11810. https://doi.org/10.1021/jacs.3c03239
330. Tonkin, S.J; Pham, L.N.; Gascooke, J.R.; Johnston, M.R.; Coote, M.L.; Gibson, C.T.; Chalker, J.M., Thermal imaging and clandestine surveillance using low-cost polymers with long-wave infrared transparency, Adv. Optical Mater. (2023) 2300058. https://doi.org/10.1002/adom.202300058
329. Low, K.; Coote, M.L.; Izgorodina, E.I., Accurate Prediction of Three-Body Intermolecular Interactions via Electron Deformation Density-Based Machine Learning, J. Chem. Theory Comput. (2023) 19, 1466–1475. https://doi.org/10.1021/acs.jctc.2c00984
328. Zhao, Y.; Merrett, J.T.; Jin, J.; Yu, L.; Coote, M.L.; Chan, P.W.H., Gold catalysed site-selective cross-coupling of tertiary α-silylamines with 1-iodoalkynes under UVA LED light, Org. Chem. Front. (2023) 10, 759-766. https://doi.org/10.1039/d2qo01581a
327. Delaney, A.R.; Yu, L., Doan, V.; Coote, M.L.; Colebatch, A.L., Bimetallic Nickel Complexes Supported by a Planar Macrocyclic Diphosphoranide Ligand, Chem. Eur. J. (2023) 29, e202203940. https://doi.org/10.1002/chem.202203940
326. Blyth, M.T.; Coote, M.L., Manipulation of N-Heterocyclic Carbene Reactivity with Practical Oriented Electric Fields Phys. Chem. Chem. Phys. (2023) 25, 375-383. https://doi.org/10.1039/d2cp04507a
2022
325. Hall, P.D.; Stevens, M.A.; Wang, J.Y.J.; Pham, L.N.; Coote, M.L.; Colebatch, A.L., Copper and zinc complexes of 2,7-bis(6-methyl-2- pyridyl)-1,8-naphthyridine – a redox-active, dinucleating bis(bipyridine) ligand Inorg. Chem. (2022) 61, 19333–19343. https://doi.org/10.1021/acs.inorgchem.2c03126
324. Low, K.; Coote, M.L.; Izgorodina, E.I., Explainable solvation free energy prediction combining graph neural networks with chemical intuition J. Chem. Inf. Model. (2022) 62, 5457–5470. https://doi.org/10.1021/acs.jcim.2c01013
323. Belotti, M.; El-Tahawy, M.M.T.; Yu, L.; Russell, I.C.; Darwish, N.;Coote, M.L.; Garavelli, M.; Ciampi, S., Luciferase-free Luciferin Electrochemiluminescence Angew. Chem. (2022) 61, e202209670. https://doi.org/10.1002/anie.202209670
322. Xu, L.; Coote, M. L, Recent Advances in Solvation Modelling Applications: Chemical Properties, Reaction Mechanisms and Catalysis Annual Reports in Computational Chemistry (2022) https://www.elsevier.com/books/annual-reports-on-computational-chemistry/dixon/978-0-323-99092-9
321. Yi, L.; He, Y.; Tan, S.; White, L. V; Lan, P.; Gardiner, M. G.; Pei, Z.; Coote, M. L; Banwell, M. G., Total Syntheses of the Structures Assigned to the Marine Natural Products Orthoscuticellines A-E J. Org. Chem. (2022) 87, 12287-12296 https://doi.org/10.1021/acs.joc.2c01477
320. Fan, Y.; Yu, L.; Gardiner, M.G.; Coote, M.L.; Sherburn, M.S., Enantioselective oxa-Diels-Alder Sequences of Dendralenes Angew. Chem. (2022) 61, e202204872 https://doi.org/10.1002/anie.202204872
319. Liu, X.; Pollard, B.; Banwell, M.G.; Yu, L.; Coote, M.L.; Gardiner, M.G.; van Vugt-Lussenburg, B.M.A.; van der Burg, B.; Grasset, F.L.; Campillo, E.; Sherwood, J.; Byrne, F.; Farmer, T.J., Simple and Modestly Scalable Synthesis of iso-Cyrene from Levoglucosenone and Its Comparison to the Bio-Based and Polar Aprotic Solvent Cyrene® Aust J. Chem. (2022) 75, 331-344. https://doi.org/10.1071/CH22046
318. De Keer, L.; Van Steenberge, P.; Reyniers, M.-F.; Gryn’ova, G.; Aitken, H.A.; Coote, M.L., New Mechanism for Autoxidation of polyolefins: kinetic Monte Carlo Modelling of the Role of Short-chain Branches, Molecular Oxygen and Unsaturated Moieties Polym. Chem. (2022) 13, 3304-3314. https://doi.org/10.1039/D1PY01659H.
317. Wang, H.S.; Truong, N.P.; Pei, Z.; Coote, M.L.; Anastasaki, A., Reversing RAFT Polymerization: Near-Quantitative Monomer Generation via a Catalyst-Free Depolymerization Approach J. Am. Chem. Soc. (2022) 144, 4678–4684. https://doi.org/10.1021/jacs.2c00963
316. Low, K.; Coote, M.L.; Izgorodina, E.I., Inclusion of More Physics Leads to Less Data: Learning the Interaction Energy as a Function of Electron Deformation Density with Limited Training Data J. Chem. Theory Comput. (2022) 18, 1607−1618. https://doi.org/10.1021/acs.jctc.1c01264
315. Shi , Q.; Pei, Z.; Song, J.; Li, S.-J.; Wei, D.; Coote, M.L.; Lan, Y., Diradical Generation via Relayed Proton-Coupled Electron Transfer J. Am. Chem. Soc. (2022) 144, 3137-3145. https://doi.org/10.1021/jacs.1c12360
314. Stewart, M.; Yu, L.; Sherburn, M.S.; Coote, M.L., Computational Design of Next Generation Atom Transfer Radical Polymerization Ligands Polym. Chem. (2022) 13, 1067 – 1074. https://doi.org/10.1039/D1PY01716K
313. Wang, J.Y.J.; Blyth, M.T.; Sherburn, M.S.; Coote, M.L., Tuning photoenolization-driven cycloadditions using theory and spectroscopy J. Am. Chem. Soc. (2022) 144, 1023-1033. https://doi.org/10.1021/jacs.1c12174
312. Tang, M.; Cameron, L.; Poland, E.M.; Yu, L. Moggach, S.A.; Fuller, R.O.; Huang, H.; Sun, J.; Thickett, S.C.; Massi, M.; Coote, M.L.; Ho, C.C; Bissember, A.C. Photoactive Metal Carbonyl Complexes Bearing N- Heterocyclic Carbene Ligands: Synthesis, Characterization and Viability as Photoredox Catalysts Inorg. Chem. (2022) 61, 1888-1898. https://doi.org/10.1021/acs.inorgchem.1c02964
311. Yu, L.; Blyth, M.T.; Coote, M.L., Re-Examination of Proline-Catalyzed Intermolecular Aldol Reactions: An Ab Initio Kinetic Modelling Study Top. Catal. (2022) 65, 354-365. https://doi.org/10.1007/s11244-021-01501-5
2021
310. Pei, Z.; Qiao, Q.; Gong, C.; Wei, D.; Coote, M.L., Electrostatic Effects in N-Heterocyclic Carbene Catalysis: Revealing the Nature of Catalysed Decarboxylation Phys. Chem. Chem. Phys. (2021) 23, 24627-24633. https://doi.org/10.1039/D1CP04444C
309. Belotti, M.; Lyu, X.; Xu, L.; Halat, P.; Darwish, N.; Silvester, D.S.; Goh, C.; Izgorodina, E.I.; Coote, M.L.; Ciampi, S., Experimental Evidence of Long-Lived Electric Fields of Ionic Liquid Bilayers J. Am. Chem. Soc. (2021) 143, 17431–17440. https://doi.org/10.1021/jacs.1c06385
308. Audran, G.; Blyth, M.T.; Coote, M.L.; Gescheidt, G.; Hardy, M.; Havot, J.; Holzritter, M.; Jacoutot, S.; Joly, J.-P.; Marque, S.R.A.; Koumba, M.M.T.; Neschadin, D.; Vaiedelich, E., Homolysis/Mesolysis of Alkoxyamines Activated by Chemical Oxidation and Photochemical-triggered Radical Reactions at Room Temperature Org. Chem. Front. (2021) 8, 6561-6576. https://doi.org/10.1039/D1QO01276B
307. Maddigan-Wyatt, J.T.; Blyth, M.T.; Ametovski, J.; Coote, M.L.; Hooper J.F.; Lupton, D.W., Redox isomerization/(3 + 2) allenoate annulation by auto-tandem phosphine catalysis Chem. Eur. J. (2021) 27, 16232-16236. https://doi.org/10.1002/chem.202103224
306. Mater, A.C.; Coote, M.L., Explainable Molecular Sets: Using Information Theory to Generate Meaningful Descriptions of Groups of Molecules J. Chem. Inf. Model. (2021) 61, 4877–4889. https://doi.org/10.1021/acs.jcim.1c00519
305. Yu, L.; Cullen, D.A.; Morshedi, M.; Coote, M.L.; White, N.G., Room temperature hydrolysis of benzamidines and benzamidiniums in weakly basic water J. Org. Chem. (2021) 86, 13762–13767. https://doi.org/10.1021/acs.joc.1c01955
304. Pijning, A.E.; Blyth, M.T.; Coote, M.L.; Passam, F.; Chiu, J.; Hogg, P.J., An alternate covalent form of platelet αIIbβ3 integrin that resides in focal adhesions and has altered function, Blood (2021) 138, 1359–1372. https://doi.org/10.1182/blood.2021012441
303. Delaney, A.; Yu, L.; Coote, M.L.; Colebatch, A.L., Synthesis of an expanded pincer ligand and its bimetallic coinage metal complexes, Dalton Trans. (2021) 50, 11909-11917. https://doi.org/10.1039/D1DT01741A
302. Izadi,F.; Arthur-Baidoo, E.; Strover, L.T.; Yu, L.; Coote, M.L.; Moad, G.; Denifl, S., Selective bond cleavage in RAFT agents promoted by low-energy electron attachment, Angew. Chem. (2021) 60, 19128-19132. https://doi.org/10.1002/anie.202107480
301. Fung, A.K.K.; Yu, L.; Sherburn, M.S.; Coote, M.L., ATRP-Inspired Room Temperature (sp3)C–N Coupling, J. Org. Chem. (2021) 86, 9723–9732. https://doi.org/10.1021/acs.joc.1c01029
300. Yu, L.; Coote, M.L., Electrostatic Switching of Stereoselectivity in Aldol Reactions, J. Org. Chem. (2021) 86, 9076–9083. https://doi.org/10.1021/acs.joc.1c01032
299. Uddin, N.; Langley, J.; Zhang, C.; Fung, A. K. K.; Lu, H.; Yin, X.; Liu, J.; Wan, Z.; Nguyen, H. T.; Li, Y., et al., Zero-emission multivalorization of light alcohols with self-separable pure H2 fuel, Appl. Catal. B (2021), 292, 120212. https://doi.org/10.1016/j.apcatb.2021.120212
298. Goodwin, R.J.; Blyth, M.T.; Fung, A.K.K.; Smith, L.M.; Norcott, P.L.; Tanovic, S.; Coote, M.L.; White, N.G., Simple acyclic molecules containing a single charge-assisted O–H group can recognize anions in acetonitrile:water mixtures, Org. Bio. Chem. (2021), 19, 2794-2803. https://dx.doi.org/10.1039/d1ob00282a
297. Zhang, J; Coote, M.L.; Ciampi, S., Electrostatics and Electrochemistry: Mechanism and Scope of Charge-Transfer Reactions on the Surface of Tribocharged Insulators, J. Am. Chem. Soc. (2021) 143, 3019–3032 https://dx.doi.org/10.1021/jacs.0c11006
296. M. L. Coote, Quantum Chemical Studies of RAFT Polymerization, In: RAFT Polymerization: Methods, Synthesis and Applications, Second Edition, G. Moad; E. Rizzardo, Eds. WILEY-VCH GmbH; (2021) pp. 139-188 https://doi.org/10.1002/9783527821358
295. Marlton, S.J.P.; McKinnon, B.I.; Hill, N.S.; Coote, M.L.; Trevitt, A.J., Electrostatically Tuning the Photodissociation of the Irgacure 2959 Photoinitiator in the Gas Phase by Cation Binding J. Am. Chem. Soc., (2021) 143, 2331-2339 https://dx.doi.org/10.1021/jacs.0c11978
294. S. Ciampi; I. Diez-Perez; M. L. Coote; N. Darwish, Experimentally Harnessing Electric Fields in Chemical Transformations, In: Effects of Electric Fields on Structure and Reactivity: New Horizons in Chemistry, S. Shaik; T. Stuyver, Eds. Royal Society of Chemistry; (2021) pp. 71-118 https://doi.org/10.1039/9781839163043
293. M. T. Blyth; M. L. Coote, Recent advances in designed local electric fields, In: Effects of Electric Fields on Structure and Reactivity: New Horizons in Chemistry, S. Shaik; T. Stuyver, Eds. Royal Society of Chemistry; (2021) pp. 119-146 https://doi.org/10.1039/9781839163043
292. Fung, A.K.K.; Coote, M.L., A Mechanistic Perspective on Atom Transfer Radical Polymerization, Polym. Int., (2021), 70, 918-926. https://doi.org/10.1002/pi.6130
291. Boer, S.A.; Yu, L.; Genet, T.L.; Low, K.; Cullen, D.A.; Gardiner, M.G.; Coote, M.L.; White, N.G., What’s in an atom? A comparison of carbon and silicon-centered amidinium···carboxylate frameworks, Chem. Eur. J., (2021) 27, 1768-1776 https://doi.org/10.1002/chem.202003791
2020
290. Vogel, Y.B.; Evans, C.W.; Belotti, M.; Xu, L.; Russell, I.C.; Yu, L.; Fung, A.K.K.; Hill, N.S.; Darwish, N.; Gonçales, V.R.; Coote, M.L.; Iyer, K.S.; Ciampi, S., The Corona of a Surface Bubble Promotes Electrochemical Reactions, Nat. Comm., (2020), 11, 6323, https://doi.org/10.1038/s41467-020-20186-0
289. Rogers, F.J.M.; Norcott, P.L.; Coote, M.L., Recent Advances in the Chemistry of Benzo[e][1,2,4]triazinyl Radicals, Org. Biol. Chem., (2020), 18, 8255-8277, https://doi.org/10.1039/D0OB01394C
288. Stewart, S.G.; Harfoot, G.J.; McRae, K.J.; Teng, Y.; Yu, L.; Chen, B.; Cammi, R.; Coote, M.L.; Banwell, M.G.; Willis, A.C., High-Pressure-Promoted and Facially Selective Diels-Alder Reactions of Enzymatically Derived cis-1,2-Dihydrocatechols and their Acetonide Derivatives. Enantiodivergent Routes to Homochiral and Polyfunctionalized Bicyclo[2.2.2]octenes, J. Org. Chem., (2020), 85, 20, 13080-13095, https://doi.org/10.1021/acs.joc.0c01767
287. Bathellier, C.; Yu, L.; Farquhar, G.D.; Coote, M.L.; Lorimer, G.; Tcherkez, G., Ribulose 1,5-bisphosphate carboxylase/oxygenase activates O2 by electron transfer, Proc. Natl. Acad. Sci. U.S.A, (2020), 117, 24234-24242, https://doi.org/10.1073/pnas.2008824117
286. Hill, N.S.; Coote, M.L., Rational Design of Photo-cleavable Alkoxyamines for Polymerization and Synthesis, Phys. Chem. Chem. Phys., (2020), 22, 19680-19686, https://doi.org/10.1039/D0CP02924F
285. Nikahd, M.; Mikusek, J.; Banwell, M.G.; Yu, L.; Coote, M.L.; Gardiner, M.G., Further, Small-molecule Pyrolysis Products Derived from Chitin, Aust. J. Chem., (2020), 73, 1187-1196, https://doi.org/10.1071/CH20172
284. Xu, L.; Izgorodina, E.I.; Coote, M.L., Ordered Solvents and Ionic Liquids Can be Harnessed for Electrostatic Catalysis, J. Am. Chem. Soc., (2020), 142, 12826-12833, https://doi.org/10.1021/jacs.0c05643
283. Zhang, J.; Lalevée, J.; Hill, N. S.; Kiehl, J.; Zhu, D.; Cox, N.; Langley, J.; Stenzel, M. H.; Coote, M. L.; Xiao, P., Substituent Effects on Photoinitiation Ability of Monoaminoanthraquinone-based Photoinitiating Systems for Free Radical Photopolymerization under LEDs, Macromol. Rapid Commun., (2020), 41, 2000166, https://doi.org/10.1002/marc.202000166
282. Zhang, J.; Su, C.; Rogers, F.J.M.; Darwish, N.; Coote, M.L.; Ciampi, S., Irreproducibility in the triboelectric charging of insulators: evidence of a non-monotonic charge versus contact time relationship, Phys. Chem. Chem. Phys., (2020), 22, 11671-11677, https://doi.org/10.1039/D0CP01317J
281. Doan, V.; Noble, B.B.; Coote, M.L., Electrostatic Activation of Tetrazoles, J. Org. Chem. (2020), 85, 15, 10091-10097, https://doi.org/10.1021/acs.joc.0c01354
280. Rogers, F.J.M.; Noble, B.B.; Coote, M.L., Computational Optimization of Alkoxyamine-Based Electrochemical Methylation, J. Phys. Chem. A (2020), 124, 29, 6104-6110, https://doi.org/10.1021/acs.jpca.0c05169
279. Hill, N.S.; Noble, B.B.; Rogers, F.J.M.; Fung, A.K.K.; Coote, M.L. Computational Tools for Nitroxide Design, In Nitroxides: Synthesis, properties and applications, Ouari, O.; Gigmes, D., Eds. Royal Society of Chemistry; (2020) ISBN-10: 1788017528, ISBN-13: 978-1788017527.
278. Hill, N.S.; Fule, M.J.; Morris, J.; Clément, J.L.; Guillaneuf, Y.; Gigmes, D.; Coote, M.L., Mesolytic versus Homolytic Cleavage in Photochemical Nitroxide Mediated Polymerization, Macromolecules (2020), 53, 1567-1572. https://doi.org/10.1021/acs.macromol.0c00134
277. Nikahd, M.; Mikusek, J.; Yu, L.; Coote, M.L.; Banwell, M.G.; Ma, C.; Gardiner, M.G., Exploiting Chitin as a Source of Biologically Fixed Nitrogen: Formation and Full Characterization of Small Molecule Hetero- and Carbo-Cyclic Pyrolysis Products, J. Org. Chem. (2020), 85, 4583-4593. https://doi.org/10.1021/acs.joc.9b03438
276. Noble, B.B.; Nesvadba, P.; Coote, M.L., Mechanistic Insights into N-Acyloxyamine-Initiated Controlled Degradation of Polypropylene: The Unexpected Role of Keto-Enol Tautomerization in Carboxylate Radical Chemistry, J. Org. Chem. (2020), 85, 2338−2346. https://doi.org/10.1021/acs.joc.9b03052
275. Abreu, C.M.R.; Rezende, T.C.; Fonseca, A.C.; Guliashvili, T.; Bergerbit, C.; D’Agosto, F.; Yu, L.; Serra, A.C. ; Coote, M.L.; Coelho, J.F.J. Polymerization of Vinyl Chloride at Ambient Temperature using Macromolecular Design via the Interchange of Xanthate: Kinetic and Computational Studies, Macromolecules, (2020), 53, 190-202. https://doi.org/10.1021/acs.macromol.9b01949
274. Blyth, M.T.; Noble, B.B.; Russell, I.C.; Coote, M.L. Oriented Internal Electrostatic Fields Cooperatively Promote Ground & Excited State Reactivity: A Case Study in Photochemical CO2 Capture, J. Am. Chem. Soc., (2020), 142, 606-613. https://doi.org/10.1021/jacs.9b12186
273. Nothling, M.; Xiao, Z.; Hill, N.; Blyth, M.T.; Bhaskaran, A.; Sani, M.; Espinosa-Gomez, A.; Ngov, K.; White, J.; Buscher, T.; Separovic, F.; O’Mara, M.; Coote, M.L.; Connal, L.A., A Multi-Functional Surfactant Catalyst Inspired by Hydrolases, Science Advances (2020), 6, eaaz0404. https://dx.doi.org/10.1126/sciadv.aaz0404
272. Zhang, J.; Darwish, N.; Coote, M.L.; Ciampi, S., Static Electrification of Plastics under Friction: The Position of Engineering-Grade Polyethylene Terephthalate in the Triboelectric Series, Adv. Eng. Mater. (2020), 22, 1901201. https://doi.org/10.1002/adem.201901201
271. Noble, B.B.; Coote, M.L., Isotactic regulation in the radical polymerization of calcium methacrylate: Is multiple chelation the key to stereocontrol? J. Polym. Sci. A Polym. Chem., (2020) 58 52-61.http://dx.doi.org/10.1002/pola.29324
2019
270. Doan, V.; Noble, B.B.; Fung, A.K.K.; Coote, M.L. Rational Design of Highly Activating Ligands for Cu-based Atom Transfer Radical Polymerization, J. Org. Chem. (2019) 84, 15624-15632. https://doi.org/10.1021/acs.joc.9b02915
269. Xu, L.; Coote, M.L., Improving the Accuracy of PCM-UAHF and PCM-UAKS Calculations Using Optimized Electrostatic Scaling Factors, J. Chem. Theory Comput., (2019) 15, 6958-6967. https://doi.org/10.1021/acs.jctc.9b00888
268. Hill, N.S.; Coote, M.L., A comparison of methods for theoretical photochemistry: Applications, successes and challenges, Annual Reports in Computational Chemistry, Chapter 7, Volume 15, 2019, Pages 203-285https://doi.org/10.1016/bs.arcc.2019.08.008
267. Norcott, P.L.; Hammill, C.L.; Noble, B.B.; Robertson, J.C.; Olding, A.; Bissember, A.C.; Coote, M.L., TEMPO–Me: An Electrochemically Activated Methylating Agent, J. Am. Chem. Soc., (2019) 141, 15450−15455.http://dx.doi.org/10.1021/jacs.9b08634
266. Peiris, C.R.; Vogel, Y.; Le Brun, A.P.; Aragonès, A.C.; Coote, M.L.; Díez-Pérez, I.; Ciampi, S.; Darwish, N., Metal‒single-molecule‒semiconductor junctions formed by a radical reaction bridging gold and silicon electrodes J. Am. Chem. Soc., (2019) 141, 14788−14797. http://dx.doi.org/10.1021/jacs.9b07125
265. Xu, L.; Coote, M.L., Methods to Improve the Calculations of SMD Solvation Free Energies and Associated Aqueous pKa Values: Comparison between Choosing an Optimal Theoretical Level, Solute Cavity Scaling and Using Explicit Solvent Molecules J. Phys. Chem. A, (2019) 123, 7430−7438. http://dx.doi.org/10.1021/acs.jpca.9b04920
264. Rogers, F.J.M.; Coote, M.L., Computational Assessment of Verdazyl Derivatives for Electrochemical Generation of Carbon-Centered Radicals J. Phys. Chem. C, (2019) 123, 20174−20180.http://dx.doi.org/10.1021/acs.jpcc.9b06288
263. Hill, N.S.; Coote, M.L., Strategies for Red-Shifting Type I Photoinitiators: Internal Electric Fields vs Lewis Acids vs Increasing Conjugation Aust. J. Chem., (2019) 72, 627-632. http://dx.doi.org/10.1071/CH19262
262. Crisp, A.L.; Noble, B.B.; Schwartz, B.D.; Willis, A.C.;Coote, M.L.; Banwell, M.G., The Synthesis, Structural Characterisation and Chemical Manipulation of the [6+3]Cycloadduct Derived from α‐Tropolone O‐Methyl Ether and Trimethylene Asian J. Org. Chem., (2019) 8, 1458-1467. http://dx.doi.org/10.1002/ajoc.201900334
261. Zhang, J.; Lalevée, J.; Hill, N.S.; Peng, X.; Zhu, D.; Kiehl, J.; Morlet-Savary, F.; Stenzel, M.H.; Coote, M.L.; Xiao, P., Photoinitiation Mechanism and Ability of Monoamino-Substituted Anthraquinone Derivatives as Cationic Photoinitiators of Polymerization under LEDs Macromol. Rapid Commun., (2019) 40, 1900234.http://dx.doi.org/10.1002/marc.201900234
260. Mater, A.C; Coote, M.L., Deep Learning in Chemistry J. Chem. Inf. Model., (2019) 59, 2545-2559.http://dx.doi.org/10.1021/acs.jcim.9b00266
259. Fang, C.; Fantin, M.; Pan, X.; de Fiebre, K.; Coote, M.L.; Matyjaszewski, K.; Liu, P., Mechanistically Guided Predictive Models for Ligand and Initiator Effects in Copper-Catalyzed Atom Transfer Radical Polymerization (Cu-ATRP) J. Am. Chem. Soc., (2019) 141, 7486−7497. http://dx.doi.org/10.1021/jacs.9b02158
258. Rogers, F.J.M.; Coote, M.L., A Computational Evaluation of the Oxidative Cleavage of Triazine Derivatives for Electrosynthesis J. Phys. Chem. C, (2019) 123, 10306–10310. http://dx.doi.org/10.1021/acs.jpcc.9b02272
257. Matioszek, D.; Mazières, S.; Brusylovets, O.; Lin, C.Y.; Coote, M.L.; Destarac, M.; Harrisson, S., Experimental and theoretical comparison of addition-fragmentation pathways of diseleno- and dithiocarbamate RAFT agentsMacromolecules, (2019) 52, 3376−3386. http://dx.doi.org/10.1021/acs.macromol.9b00214
256. Noble, B.B.; Norcott, P.L.; Hammill, C.L.; Ciampi, S.; Coote, M.L., The Mechanism of Oxidative Alkoxyamine Cleavage: The Surprising Role of Solvent and Supporting Electrolyte J. Phys. Chem. C, (2019) 123, 10300–10305.http://dx.doi.org/10.1021/acs.jpcc.9b01832
255. Wang, G.; Hill, N.S.; Zhu, D.; Xiao, P. Coote, M.L.; Stenzel, M.H. An Efficient Photoinitiating System Based on Diaminoanthraquinone for 3D Printing of Polymer/Carbon Nanotube Nanocomposites Under Visible Light ACS Appl. Polym. Mat. , (2019) 1, 1129−1135. http://dx.doi.org/10.1021/acsapm.9b00140
254. Robertson, J.C.; Coote, M.L.; Bissember, A.C., Synthetic applications of light, electricity, mechanical force and flow Nat. Rev. Chem., (2019) 3, 290-304. http://dx.doi.org/10.1038/s41570-019-0094-2
253. Zhang, J.; Rogers, F.J.M.; Darwish, N.; Gonçales, V.R.; Vogel, Y.B.; Wang, F.; Gooding, J.; Peiris, C.; Jia, G.; Veder, J.-P.; Coote, M.L.; Ciampi, S., Electrochemistry on tribocharged polymers is governed by the stability of surface charges rather than charging magnitude J. Am. Chem. Soc., (2019) 141, 5863-5870.http://dx.doi.org/10.1021/jacs.9b00297
252. Hammill, C.L.; Noble, B.B.; Norcott, P.L.; Ciampi, S.; Coote, M.L., Effect of Chemical Structure on the Electrochemical Cleavage of Alkoxyamines J. Phys. Chem. C, (2019) 123, 5273–5281.http://dx.doi.org/10.1021/acs.jpcc.8b12545
251. Blyth, M.T.; Coote, M.L., A pH-Switchable Electrostatic Catalyst for the Diels−Alder Reaction: Progress toward Synthetically Viable Electrostatic Catalysis J. Org. Chem., (2019) 84, 3, 1517-22.http://dx.doi.org/10.1021/acs.joc.8b02940
250. Coote, M.L.; Degirmenci, I., Theory and Applications of Thiyl Radicals in Polymer Chemistry In: Computational Quantum Chemistry, Ed. Soroush, M., Elsevier (2019) pp 165-268. ISBN: 978-0-12-815983-5
249. Marshall, D.L.; Gryn’ova, G.; Poad, B.L.J.; Bottle, S.E.; Trevitt, A.J.; Coote, M.L.; Blanksby, S.J., Experimental evidence for long-range stabilizing and destabilizing interactions between charge and radical sites in distonic ionsInt. J. Mass Spec., (2019) 435, 195-203. http://dx.doi.org/10.1016/j.ijms.2018.10.031
248. Yu, L.; Coote, M.L., Electrostatic Switching between SN1 and SN2 Pathways J. Phys. Chem. A, (2019) 123, 582–589. http://dx.doi.org/10.1021/acs.jpca.8b11579
247. Nothling, M.D.; Xiao, Z.; Bhaskaran, A.; Blyth, M.T.; Bennett, C.; Coote, M.L.; Connal, L.A., Synthetic Catalysts Inspired by Hydrolytic Enzymes ACS Catalysis, (2019) 9, 168-187. http://dx.doi.org/10.1021/acscatal.8b03326
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246. Zhang, J.; Launay, K.; Hill, N.S.; Zhu, D.; Cox, N.; Langley, J.; Lalevée, J.; Stenzel, M.H.; Coote, M.L.; Xiao, P.Disubstituted Aminoanthraquinone-based Photoinitiators for Free Radical Polymerization and Fast 3D Printing under Visible Light Macromolecules, (2018) 51, 10104−10112. http://dx.doi.org/10.1021/acs.macromol.8b02145
245. Hill, N.S.; Coote, M.L., Internal Oriented Electric Fields as a Strategy for Selectively Modifying Photochemical Reactivity J. Am. Chem. Soc., (2018) 140, 17800−17804. http://dx.doi.org/10.1021/jacs.8b12009
244. Sharp, P.P.; Mikusek, J.; Ho, J.; Krenske, E.H.; Banwell, M.G.; Coote, M.L.; Ward, J.S.; Willis, A.C., Mechanistic Studies on the Base-Promoted Conversion of Alkoxy-Substituted, Ring-Fused gem-Dihalocyclopropanes into Furans: Evidence for a Process Involving Electrocyclic Ring Closure of a Carbonyl Ylide Intermediate J. Org. Chem., (2018) 83, 13678-13690. http://dx.doi.org/10.1021/acs.joc.8b01766
243. Zhang, J.; Lalevée, J.; Hill, N.S.; Launay, K.; Morlet-Savary, F.; Graff, B.; Stenzel, M.H.; Coote, M.L.; Xiao, P.,Disubstituted Aminoanthraquinone-based Multicolor Photoinitiators: Photoinitiation Mechanism and Ability of Cationic Polymerization under Blue, Green, Yellow and Red LEDs Macromolecules, (2018) 51, 8165-8173.http://dx.doi.org/10.1021/acs.macromol.8b01763
242. Huang, Z.; Noble, B.B.; Corrigan, N.; Chu, Y.; Satoh, K.; Thomas, D.; Hawker, C.J.; Moad, G.; Kamigaito, M.; Coote, M.L.; Boyer, C.; Xu, J., Discrete and Stereospecific Oligomers Prepared by Sequential and Alternating Single Unit Monomer Insertion J. Am. Chem. Soc., (2018) 140, 13392-13406. http://dx.doi.org/10.1021/jacs.8b08386
241. Hong, N.-S.; Petrović, D.; Lee, R.; Gryn’ova, G.; Purg, M.; Bauer, P.; Carr, P.D.; Lin, C.-Y.; Mabbitt, P.D.; Zhang, W.; Altamore, T.; Easton, C.J.; Coote, M.L.; Kamerlin, S.C.L.; Jackson, C.J., The evolution of multiple active site configurations in a designed enzyme Nature Comm., (2018) 9, 3900. http://dx.doi.org/10.1038/s41467-018-06305-y
240. Zhang, L.; Domínguez Espíndola, R.B.; Noble, B.B.; Gonçales, V.R.; Wallace, G.G.; Darwish, N.; Coote, M.L.; Ciampi, S. Switchable Interfaces: Redox Monolayers on Si(100) by Electrochemical Trapping of Alcohol Nucleophiles Surfaces, (2018) 1, 3-11. http://dx.doi.org/10.3390/surfaces1010002
239. Smith, L.M.; Aitken, H.M.; Coote, M.L. The Fate of the Peroxyl Radical in Autoxidation: How Does Polymer Degradation Really Occur? Acc. Chem. Res., (2018) 51, 2006–2013. http://dx.doi.org/10.1021/acs.accounts.8b00250
238. Ciampi ,S.; Darwish, N.; Aitken, H.M.; Diez-Perez, I.; Coote, M.L. Harnessing Electrostatic Catalysis in Single Molecule, Electrochemical and Chemical Systems: A Rapidly Growing Experimental Tool Box Chem. Soc. Rev., (2018) 47, 5146-64. http://dx.doi.org/10.1039/c8cs00352a
237. Hill, N.S.; Noble, B.N.; Coote, M.L., Mechanistic Insights into Lewis Acid Mediated Sequence- and Stereo-control in Radical Copolymerization In Reversible Deactivation Radical Polymerization: From Mechanisms to Materials and Applications, Eds. Tsarevsky, N.; Gao, G.; Matyjaszewski, K.; Sumerlin, B., American Chemical Society (2018). http://dx.doi.org/10.1021/bk-2018-1284.ch002
236. Zhang, J.; Hill, N.; Lalevée, J.; Fouassier, J.-P.; Zhao, J.; Graff, B.; Schmidt, T.W.; Kable, S.H.; Stenzel, M.H.; Coote, M.L.; Xiao, P., Multihydroxy-Anthraquinone Derivatives as Free Radical and Cationic Photoinitiators of Various Photopolymerizations under Green LED Macromol. Rapid Commun., (2018) 1800172.http://dx.doi.org/10.1002/marc.201800172
235. Zhu, B.; Lee, R.; Yin, Y.; Li, F.; Coote, M.L.; Zhiyong, J., Enantioselective Vinylogous Amination of 5‐Alkyl-4-nitroisoxazoles with a Dipeptide-Based Guanidinium Phase-Transfer Catalyst Org. Lett., (2018) 20, 429-432.http://dx.doi.org/10.1021/acs.orglett.7b03759
234. Zhang, L.; Laborda, E.; Darwish, N.; Noble, B.B.; Tyrell, J.H.; Pluczyk, S.; Le Brun, A.P.; Wallace, G.G.; Gonzalez, J.; Coote, M.L.; Ciampi, S., Electrochemical and Electrostatic Cleavage of Alkoxyamines J. Am. Chem. Soc., (2018) 140, 766−774. http://dx.doi.org/10.1021/jacs.7b11628
233. Zhang, K.; Noble, B.B.; Mater, A.C.; Monteiro, M.J.; Coote, M.L.; Zhongfan, J., Effect of heteroatom and functionality substitution on the oxidation potential of cyclic nitroxide radicals: role of electrostatics in electrochemistry Phys. Chem. Chem. Phys., (2018) 20, 2606-2614. http://dx.doi.org/10.1039/c7cp07444a
232. Aitken, H.M; Coote, M.L, Can Electrostatic Catalysis of Diels-Alder Reactions be Harnessed with pH-Switchable Charged Functional Groups? Phys. Chem. Chem. Phys., (2018) 20, 10671-10676.http://dx.doi.org/10.1039/C7CP07562F
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231. Vogel, Y.B.; Zhang, L.; Darwish, N.; Gonçales, V.R.; Le Brun, A.; Gooding, J.J.; Molina, A.; Wallace, G.G.; Coote, M.L.; Gonzalez, J.; Ciampi, S., Reproducible flaws unveil electrostatic aspects of semiconductor electrochemistryNature Comm., (2017) 8, 2066. http://dx.doi.org/10.1038/s41467-017-02091-1
230. Menzel, J.P.; Noble, B.B.; Lauer, A.; Coote, M.L.; Blinco, J.P.; Barner-Kowollik, C. Wavelength Dependence of Light-Induced Cycloadditions J. Am. Chem. Soc., (2017) 139, 15812-15820. http://dx.doi.org/10.1021/jacs.7b08047
229. Li, Y.; Haworth, N.L.; Xiang, L.; Ciampi, S.; Coote, M.L.; Tao, N.J. Mechanical stretching-induced electron transfer reactions and conductance switching in single molecules J. Am. Chem. Soc., (2017) 139, 14699-14706.http://dx.doi.org/10.1021/jacs.7b08239
228. Jiang, J.Y.; Smith, L.M.; Tyrell, J.H.; Coote, M.L. Pulsed laser polymerisation studies of methyl methacrylate in the presence of AlCl3 and ZnCl2 – evidence of propagation catalysis Polym. Chem., (2017) 8, 5948–5953.http://dx.doi.org/10.1039/C7PY01355H
227. Gryn’ova, G.; Smith, L.M.; Coote, M.L., Computational Design of pH-Switchable Control Agents for Nitroxide Mediated Polymerization Phys. Chem. Chem. Phys., (2017) 19, 22678-22683. http://dx.doi.org/10.1039/C7CP04337F
226. Swann, E.T.; Fernandez, M.; Coote, M.L.; Barnard, A.S., Bias-Free Chemically Diverse Test Sets from Machine Learning ACS Comb. Sci., (2017) 19, 544–554. http://dx.doi.org/10.1021/acscombsci.7b00087
225. Gardiner, J.; Martinez-Botella, I.; Kohl, T.M.; Moad, G.; Tyrell, J.H.; Coote, M.L.; Tsanaktsidis, J., 4-Halogeno-3,5-dimethyl-1H-pyrazole-1-carbodithioates: versatile RAFT agents with broad applicability Polym. Int., (2017) 66, 1438–1447. http://dx.doi.org/10.1002/pi.5423
224. Haworth, N.L.; Wang, Q.; Coote, M.L., Modelling Flexible Molecules in Solution: A pKa Case Study J. Phys. Chem. A, (2017) 121, 5217−5225. http://dx.doi.org/10.1021/acs.jpca.7b04133
223. Yan, Q.; Banwell, M.G.; Coote, M.L.; Lee, R.; Willis, A.C., Establishing the True Structure of the Sorbicillinoid-derived Isolate Rezishanone C by Total Synthesis Chem. Asian J., (2017) 2017, 12, 1480 – 1484.http://dx.doi.org/10.1002/asia.201700456
222. Nothling, M.D.; Ganesan, A.; Condic-Jurkic, K.; Pressly, E.; Davalos, A.; Gotrik, M.; Xiao, Z.; Khoshdel, E.; Hawker, C.J.; O’Mara, M.L.; Coote, M.L.; Connal, L.A., Simple design of an enzyme inspired supported catalyst based on a catalytic triad Chem, (2017) 2, 731-745. http://dx.doi.org/10.1016/j.chempr.2017.04.004
221. Ganesan, A.; Coote, M.L.; Barakat, K., Molecular ‘time-‐machines’ to unravel key biological events for drug design WIREs Comput. Mol. Sci., (2017) 7, e1306. http://dx.doi.org/10.1002/wcms.1306
220. Swann, E.T.; Coote, M.L.; Barnard, A.S.; Per, M.C., Efficient protocol for quantum Monte Carlo calculations of hydrogen abstraction barriers: Application to methanol Int. J. Quant. Chem., (2017) 117, e25361.http://dx.doi.org/10.1002/qua.25361
219. Ganesan, A.; Coote, M.L.; Barakat, K., Molecular dynamics-driven drug discovery: Leaping forward with confidence Drug Discov. Today, (2017) 22, 249-269. http://dx.doi.org/doi:10.1016/j.drudis.2016.11.001
218. Gryn’ova, G.; Coote, M.L., Directionality and the Role of Polarization in Electric Field Effects on Radical Stability Aust. J. Chem., (2017) 70, 367-372. http://dx.doi.org/10.1071/CH16579
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217. Degirmenci, I.; Coote, M.L., Understanding the Behaviour of Sulfur-Centred Radicals During Polymer Self-healing JOTCSA, (2016) 3, 707-720. http://dx.doi.org/10.18596/jotcsa.287305
216. Mohamed, A.E; Condic-Jurkic, K.; Ahmed, F.H.; Yuan, P.; O’Mara, M.L.; Jackson, C.J.; Coote, M.L., Hydrophobic Shielding Drives Catalysis of Hydride Transfer in a Family of F420H2-Dependent Enzymes Biochemistry, (2016) 55, 6908–6918. http://dx.doi.org/10.1021/acs.biochem.6b00683
215. Noble, B.N.; Mater, A.C.; Smith, L.M.; Coote, M.L., The effects of Lewis acid complexation on type I radical photoinitiators and implications for pulsed laser polymerization Polym. Chem., (2016) 7, 6400–6412.http://dx.doi.org/10.1039/c6py01445c
214. Degirmenci, I.; Coote, M.L., Effect of Substituents on the Stability of Sulfur-Centered Radicals J. Phys. Chem. A, (2016) 120, 7398−7403. http://dx.doi.org/10.1021/acs.jpca.6b08223
213. Lee,R; Coote, M.L.; Mechanistic insights into ozone-initiated oxidative degradation of saturated hydrocarbons and polymers Phys. Chem. Chem. Phys., (2016) 18, 24663-24671. http://dx.doi.org/10.1039/C6CP05064F
212. Brandt, J.; Haworth, N.L.; Schmidt, F.G.; Voit, B.; Coote, M.L.; Barner-Kowollik, C.; Lederer, A. Quantitative Analysis of Step-Growth Polymers by Size Exclusion Chromatography ACS Macro Lett., (2016) 5, 1023-1028http://dx.doi.org/10.1021/acsmacrolett.6b00551
211. Lee, R.; Gryn’ova, G.; Ingold, K.U.; Coote, M.L., Why are sec-Alkylperoxyl Bimolecular Self-Reactions Orders of Magnitude Faster than the Analogous Reactions of tert-Alkylperoxyls? The Unanticipated Role of CH Hydrogen Bond Donation. Phys. Chem. Chem. Phys., (2016) 18, 23673-23679. http://dx.doi.org/10.1039/C6CP04670C
210. Qui, S.; Lee, R.; Zhu, B.; Coote, M.L.; Zhao, X.; Jiang, Z., Highly Enantio- and Diastereo-selective [4+2] Cycloaddition of 5H-oxazol-4-ones with N-Maleimides J. Org. Chem., (2016) 81, 8061-8069.http://dx.doi.org/10.1021/acs.joc.6b01451
209. Zhang, L.; Vogel, Y.B.; Noble, B.B.; Gonçales, V.R.; Darwish, N.; Le Brun, A.; Gooding, J.J.; Wallace, G.G.; Coote, M.L; Ciampi, S. TEMPO monolayers on Si(100) electrodes; electrostatic effects by the electrolyte and semiconductor space-charge on the electroactivity of a persistent radical J. Am. Chem. Soc., (2016) 38, 9611–9619.http://dx.doi.org/10.1021/jacs.6b04788
208. Zhu, B.; Qiu,S.; Li, J.; Coote, M.L.; Lee, R.; Jiang, Z., Asymmetric [4 + 2] annulation of 5H-thiazol-4-ones with a chiral dipeptide-based Brønsted base catalyst Chem. Sci., (2016) 7, 6060-6067. http://dx.doi.org/10.1039/c6sc02039a
207. Pahnke, K.; Haworth, N.L.; Brandt, J.; Paulmann, U.; Richter, C.; Schmidt, F.G.; Lederer, A.; Coote, M.L.; Barner-Kowollik, C., A mild, efficient and catalyst-free thermoreversible ligation system based on dithiooxalates Polym. Chem., (2016) 7, 3244–3250. http://dx.doi.org/10.1039/c6py00470a
206. Lee, R.; Coote, M.L., Theoretical Investigation of Oxidative Cleavage of Cholesterol by Dual O2 Activation and Sulfide Reduction Aust. J. Chem., (2016) 69, 933-942. http://dx.doi.org/10.1071/CH16093
205. Chen, R.; Lu, D.; Xie, Z.; Feng, J.; Jia, Z.; Ho, J.; Coote, M.L.; Wu, Y.; Monteiro, M.J.; Chung, S.-H.Peptidomimetic Star Polymers for Targeting Biological Ion Channels PLoS ONE, (2016) 11(3): e0152169.http://dx.doi.org/10.1371/journal.pone.0152169
204. Zavitsas, A.A.; Coote, M.L., Using inherent radical stabilization energies to predict unknown enthalpies of formation and associated bond dissociation energies of complex molecules Tetrahedron, (2016) 72, 7749-7756.http://dx.doi.org/10.1016/j.tet.2016.03.015
203. Degirmenci, I.; Coote, M.L., Comparison of Thiyl, Alkoxyl, and Alkyl Radical Addition to Double Bonds: The Unusual Contrasting Behavior of Sulfur and Oxygen Radical Chemistry J Phys. Chem. A, (2016) 120, 1750-1755.http://dx.doi.org/10.1021/acs.jpca.6b00538
202. Mabbitt, P.D.; Correy, G.J.; Meirelles, T.; Fraser, N.J.; Coote, M.L.; Jackson, C.J., Conformational disorganization within the active site of a recently evolved organophosphate hydrolase limits its catalytic efficiency Biochemistry, (2016) 55, 1408-1417. http://dx.doi.org/10.1021/acs.biochem.5b01322
201. Maximiano, P.; Mendonça, P.V.; Costa, J.R.C; Haworth, N.L.; Serra, A.C.; Guliashvili, T.; Coote, M.L.; Coelho, J.F.J., Ambient temperature transition metal-free dissociative electron transfer reversible addition-fragmentation chain transfer polymerization (DET-RAFT) of methacrylates, acrylates and styrene Macromolecules, (2016) 49, 1597-1604. http://dx.doi.org/10.1021/acs.macromol.5b02647
200. Aragonès, A.C.; Haworth, N.L.; Darwish, N.; Ciampi, S.; Bloomfield, N.J.; Wallace, G.G.; Diez-Perez, I.; Coote, M.L., Electrostatic catalysis of a Diels-Alder reaction Nature, (2016) 531, 88-91. http://dx.doi.org/10.1038/nature16989
199. Abreu, C.M.R.; Mendonça, P.V.; Serra, A.C.; Noble, B.B.; Guliashvili, T.; Nicolas, J.; Coote, M.L.; Coelho, J.F.J.,Nitroxide-Mediated Polymerization of Vinyl Chloride at Low Temperature: Kinetic and Computational StudiesMacromolecules, (2016) 49, 490-498. http://dx.doi.org/10.1021/acs.macromol.5b02017
198. Mohamed, A. E.; Ahmed, F.H.; Arulmozhiraja, S.; Lin, C.Y.; Taylor, M.C.; Krausz, E.R.; Jackson, C.J.; Coote, M.L.,Protonation state of F420H2 in the prodrug-activating deazaflavin dependent nitroreductase (Ddn) from Mycobacterium tuberculosis Mol. Biosyst., (2016) 12, 1110-1113. http://dx.doi.org/10.1039/C6MB00033A
197. Nakamura, Y.; Lee, R. Coote, M.L; Yamago, S., Termination mechanism of the radical polymerization of acrylates: Elucidation of the reactivity of polymer-end and mid-chain radicals Macromol. Rapid Commun., (2016) 37, 506-513. http://dx.doi.org/10.1002/marc.201500677
196. Zhu, B.; Lee, R.; Li, J.; Ye, X.; Hong, S.-N.; Qiu, S.; Coote, M.L.; Jiang, Z., Turning Chemoselective Switch in Asymmetric Organocatalysis of 5H-oxazol-4-ones and N-Itaconimides towards Tandem Conjugate Addition−Protonation or [4+2] Cycloaddition Angew. Chem., (2016) 55, 1299-1303.http://dx.doi.org/10.1002/anie.201507796
195. Pahnke, K.; Brandt, J.; Gryn’ova, G.; Lin, C.Y.; Altintas, O.; Schmidt, F.G.; Lederer, A.; Coote, M.L.; Barner-Kowollik, C., Entropy-Driven Selectivity for Chain Scission: Where Macromolecules Cleave Angew. Chem., (2016) 55, 1514-1518. http://dx.doi.org/10.1002/anie.201508531
194. Frick, E.; Schweigert, C.; Noble, B.B.; Ernst, H.A.; Lauer, A.; Liang, Y.; Voll, D.; Coote, M.L.; Unterreiner, A.-N.; Barner-Kowollik, C. Towards a Quantitative Description of Radical Photoinitiator Structure-Reactivity Correlations Macromolecules, (2016) 49, 80-89. http://dx.doi.org/10.1021/acs.macromol.5b02336
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193. Arulmozhiraja, S.; Coote, M.L.; Hasegawa, J.-y. Electronic Structure of Azaindole and its excited state mixing: A symmetry-adapted cluster configuration interaction study J. Chem. Phys., (2015) 143, 204304.http://dx.doi.org/10.1063/1.4935578
192. Gryn’ova, G.; Coote, M.L.; Corminboeuf, C., Theory And Practice Of Uncommon Molecular Electronic Configurations WIREs Comput. Mol. Sci., (2015) 5, 440-459. http://dx.doi.org/10.1002/wcms.1233
191. Noble, B.B.; Coote, M.L., Mechanistic Perspectives on Stereocontrol in Lewis Acid-Mediated Radical Polymerization: Lessons from Small-Molecule Synthesis Adv. Phys. Org. Chem., (2015) 49, 189-258.http://dx.doi.org//10.1016/bs.apoc.2015.07.002
190. Lederhose,P.; Haworth,N.L.; Thomas,K.; Bottle,S.E.; Coote,M.L.; Barner-Kowollik, C.; Blinco, J.P., Design of Redox/Radical Sensing Molecules via Nitrile Imine-2 Mediated Tetrazole-ene Cycloaddition (NITEC) J. Org. Chem., (2015) 80, 8009-8017. http://dx.doi.org//10.1021/acs.joc.5b01088
189. Klinska, M.; Smith, L. M.; Gryn’ova, G.; Banwell, M. G.; Coote, M. L., Experimental Demonstration of pH-Dependent Electrostatic Catalysis of Radical Reactions Chem. Sci., (2015) 6, 5623–5627.http://dx.doi.org/10.1039/C5SC01307K
188. Ho J., Coote M.L., Cramer C.J., Truhlar D.G., Theoretical Calculation of Reduction Potentials In Organic Electrochemistry, 5th edition, O. Hammerich and B. Speiser, Eds., Taylor and Francis Group 2015, pp.229-259.
187. Noble, B.B.; Coote, M.L., Effects of ionization on tacticity and propagation kinetics in methacrylic acid polymerization In Controlled Radical Polymerization: Mechanisms, Matyjaszewski, K.; Sumerlin, B.S.; Tsarevsky, N.V.; Chiefari, J., Eds., American Chemical Society Publications, United States 2015, pp. 51-72. http://dx.doi.org/10.1021/bk-2015-1187.ch003
186. Ciampi, S.; Eggers, P.K.; Haworth, N.L.; Darwish, N.; Wagner, P.; Coote, M.L.; Wallace, G.G.; Raston, C.L.,Decoloration rates of a photomerocyanine dye as a visual probe into hydrogen bonding interactions Chem. Commun., (2015) 51, 4815-4818. http://dx.doi.org/10.1039/C4CC09857A
185. Lu, D.; Arulmozhiraja, S.; Coote, M.L.; Rae, A.D.; Salem, G.; Willis, A.C.; Wild, S.B., Benhenda S., Breitenbach, V.L., de The, H., Zhai, X., Hogg, P.J., Dilda, P.J. Sulfur Derivatives of the Natural Polyarsenical Arsenicin A: Biologically Active, Organometallic Arsenic–Sulfur Cages Related to the Minerals Realgar and UzoniteOrganometallics, (2015) 34, 829-840. http://dx.doi.org/10.1021/om500829y
184. Hancock, A.N.; Lobachevsky, S.; Haworth, N.L.; Coote, M.L.; Schiesser, C.H., The effect of leaving radical on the formation of tetrahydroselenophene by SHi ring closure: an experimental and computational study Org. Biol. Chem., (2015) 13, 2310-2316. http://dx.doi.org/10.1039/C4OB02434F
183. Pahnke, K.; Brandt, J.; Gryn’ova, G.; Lindner, P.; Schweins, R.; Schmidt, F.G.; Lederer, A.; Coote, M.L.; Barner-Kowollik, C., Entropy Driven Chain Effects on Ligation Chemistry Chemical Science, (2015) 6, 1061-1074.http://dx.doi.org/10.1039/c4sc02908a
182. Marshall, D.L.; Gryn’ova, G.; Coote, M.L.; Barker, P.J.; Blanksby, S.J. Experimental evidence for competitive N-O and O-C bond homolysis in gas-phase alkoxyamines Int. J. Mass Spec., (2015), 378, 38-47.http://dx.doi.org/10.1016/j.ijms.2014.06.030
181. Stoutenburg, E.G.; Gryn’ova, G.; Coote, M.L.; Priefer, R., Chemical shift and coupling constant analysis of dibenzyloxy disulfides Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, (2015) 136, 1924-1931.http://dx.doi.org/10.1016/j.saa.2014.10.109
2014
180. Marenich A.V., Ho J., Coote M.L., Cramer C.J., Truhlar D. G., Computational Electrochemistry: Prediction of Liquid-Phase Reduction Potentials Phys. Chem. Chem. Phys., (2014), 16, 15068-15106.http://dx.doi.org/10.1039/c4cp01572j
179. Anderson, P.; Petit, A.; Ho, J.; Mitoraj, M.P.; Coote, M.L.; Danovich, D.; Shaik, S.; Braida, B.; Ess, D.H.Protonated Alcohols Are Examples of Complete Charge-Shift Bonds J. Org. Chem., (2014), 79, 9998-10001. http://dx.doi.org/10.1021/jo501549q
178. Chen, R.; Gryn’ova, G.; Wu, Y.-L.; Coote, M.L.; Chung, S.-H. Mechanisms and energetics of potassium channel block by local anesthetics and antifungal agents Biochemistry, (2014), 53, 6786-6792.http://dx.doi.org/10.1021/bi5009408
177. Bloch, W.M.; Burgun, A.; Coghlan, C.J.; Lee, R.; Coote, M.L.; Doonan, C.J.; Sumby, C.J. Capturing Snapshots of Inorganic Chemistry in Metal-Organic Frameworks Nature Chem., (2014), 6, 906-912.http://dx.doi.org/10.1038/nchem.2045
176. Noble B. B., Smith L. M., Coote M.L., The Effect of LiNTf2 on the Propagation Rate Coefficient of Methyl Methacrylate Polym. Chem., (2014), 5, 4974-4983. http://dx.doi.org/10.1039/c4py00190g
175. Coote M.L., Lin, C.Y., Zavitsas, A.A., Inherent and Transferable Stabilization Energies of Carbon- and Heteroatom-centred Radicals on the Same Relative Scale and Their Applications Phys. Chem. Chem. Phys., (2014), 16, 8686-8696. http://dx.doi.org/10.1039/C4CP00537F
174. Oehlenschlaeger, K. K.; Mueller, J. O.; Brandt, J.; Hilf, S.; Lederer, A.; Wilhelm, M.; Graf, R.; Coote, M. L.; Schmidt, F. G.; Barner-Kowollik, C. Adaptable Hetero Diels-Alder Networks for Fast Self-Healing under Mild Conditions Adv. Mater. (2014), 26, 3561-3566. http://dx.doi.org/10.1002/adma.201306258
173. Paine, M. R. L.; Gryn’ova, G.; Coote, M. L.; Barker, P. J.; Blanksby, S. J. Desorption Electrospray Ionisation Mass Spectrometry Of Stabilised Polyesters Reveals Activation Of Hindered Amine Light Stabilisers Polym. Degrad. Stab. (2014) 99, 223-232. http://dx.doi.org/10.1016/j.polymdegradstab.2013.10.026
172. Barner-Kowollik C., Beuermann S., Buback M., Castignolles P., Charleux B., Coote M.L., Hutchinson R.A., Junkers T., Lacik I., Russell G.T., Stach M., and van Herk A.M. Critically Evaluated Rate Coefficients in Radical Polymerization – 7. Secondary-Radical Propagation Rate Coefficients for Methyl Acrylate in Bulk Polym. Chem. (2014), 5, 204-212. http://dx.doi.org/10.1039/C3PY00774J
2013
171. Altintas O., Riazi K., Lee R., Lin C.Y., Coote M.L., Wilhelm M., Barner-Kowollik C. RAFT-based Polystyrene and Polyacrylate Melts under Thermal and Mechanical Stress Macromolecules (2013), 46, 8079-8091.http://pubs.acs.org/doi/abs/10.1021/ma401749h
170. Gryn’ova G., Coote M.L. Origin and scope of long-range stabilizing interactions and associated SOMO-HOMO conversion in distonic radical anions J. Am. Chem. Soc. (2013), 135, 15392-15403.http://pubs.acs.org/doi/abs/10.1021/ja404279f
169. Lee R., Coote M.L. New insights into 1,2,4-trioxolane stability and the crucial role of ozone in promoting polymer degradation Phys. Chem. Chem. Phys. (2013), 15, 16428-16431. http://dx.doi.org/10.1039/C3CP52863D
168. Ho J., Zheng J., Meana-Pañed R., Truhlar D.G., Ko E.J., Savage G.P., Williams C.M., Coote M.L., and Tsanaktsidis J. Insights into the utility of chloroform as a hydrogen atom donor in Barton reductive decarboxylation reactions J. Org. Chem. (2013), 78, 6677-6687. http://dx.doi.org/10.1021/jo400927y
167. Oehlenschlaeger K.K., Guimard N.K., Brandt J., Mueller J.O., Lin C.Y., Hilf S., Lederer A., Coote M.L., Schmidt F.G., and Barner-Kowollik C. Fast and Catalyst-Free Hetero-Diels-Alder Chemistry for on Demand Cyclable Bonding/Debonding Materials Polym. Chem. (2013), 4, 4348-4355. http://dx.doi.org/10.1039/C3PY00476G
166. Gryn’ova G., Lin C.Y. and Coote M.L. Which Side-Reactions Compromise Nitroxide Mediated Polymerization?Polym. Chem. (2013), 4, 3744-3754. http://dx.doi.org/10.1039/C3PY00534H
165. Smith L.M. and Coote M.L. Effect of temperature and solvent on polymer tacticity in the free-radical polymerization of styrene and methyl methacrylate J. Polym. Sci. Part A: Polym. Chem. (2013), 51, 3351-3358.http://dx.doi.org/10.1002/pola.26745
164. Noble B.B. and Coote M.L. First Principles Modelling of Free-Radical Polymerization Kinetics Int. Rev. Phys. Chem. (2013), 32, 467-512. http://dx.doi.org/10.1080/0144235X.2013.797277
163. Guimard N.K., Ho J., Brandt J., Lin C.Y., Namazian M., Mueller J.O., Oehlenschlager K.K., Hilf S., Lederer A., Schmidt F.G., Coote M.L., and Barner-Kowollik C. Harnessing Entropy to Direct the Bonding/Debonding of Polymer Systems Based on Reversible Chemistry Chem. Sci. (2013), 4, 2752-2759. http://dx.doi.org/10.1039/c3sc50642h
162. Gryn’ova G., Marshall D.L., Blanksby S.J. and Coote M.L. Switching Radical Stability By pH-Induced Orbital Conversion Nature Chem.(2013), 5, 474-481. http://dx.doi.org/10.1038/NCHEM.1625
161. Aitken H., Horvat S., Coote M.L., Lin C.Y. and Schiesser C. Rate Coefficients For Intramolecular Homolytic Substitution Of Oxyacyl Radicals At Sulfur Aust. J. Chem. (2013), 66, 323-329. http://dx.doi.org/10.1071/CH12477
160. Gryn’ova, G., Guliashvili T., Matyjaszewski K., and Coote M.L. Computational Evaluation of Sulphonyl Radical as a Universal Leaving Group for RAFT Polymerisation Aust. J. Chem. (2013), 66, 308-313.http://dx.doi.org/10.1071/CH12452
159. Pasfield L.A., de la Cruz L., Ho J., Coote M.L., Otting G., and McLeod M.D. Synthesis of (±)-Panduratin A and Related Natural Products Using the High Pressure Dies-Alder Reaction Asian J. Org. Chem. (2013), 2, 60-63.http://dx.doi.org/10.1002/ajoc.201200171
2012
158. Biegasiewicz K.F., Ingalsbe M.L., St. Denis J.D., Gleason J.L., Ho J., Coote M.L., Savage G.P., Priefer R.Evaluation of a chiral cubane-based Schiff base ligand in asymmetric catalysis reactions Beil. J. Org. Chem., (2012) 8, 1814-1818. http://dx.doi.org/10.3762/bjoc.8.207
157. Heinrich N., Willis A.C., Cade I.A., Ho J., Coote M.L., and Banwell M.G., Reversible Cyclopropane Ring-Cleavage Reactions within Etheno-Bridged [5.3.1]Propelladiene Frameworks Leading to Aza- and Oxa- [5.6.5.6]Fenestratetraenes Chem. Eur. J., (2012), 18, 13585-13588. http://dx.doi.org/10.1002/chem.201202903
156. Sanders G.C., Duchateau R., Lin C.Y., Coote M.L., Heuts J.P.A. End-Functional Styrene-Maleic Anhydride Copolymers via Catalytic Chain Transfer Polymerization Macromolecules, (2012), 45, 5923-5933. http://dx.doi.org/10.1021/ma301161u
155. Gryn’ova G., Ingold K.U., Coote M.L., New Insights into the Mechanism of Amine/Nitroxide Cycling during the Hindered Amine Light Stabilizer Inhibited Oxidative Degradation of Polymers J. Am. Chem. Soc., (2012), 134, 12979-12988. http://dx.doi.org/10.1021/ja3006379
154. Namazian M., Zare H.R., Coote M.L., Theoretical Study of the Oxidation Mechanism of Hematoxylin in Aqueous Solution Aust. J. Chem. (2012), 65, 486-489 http://dx.doi.org/10.1071/CH12019
153. Filippov A.N., Chernikova E.V., Golubev V.B., Gryn’ova G., Lin C.Y., Coote M.L., Use of spin trap technique for kinetic investigation of elementary steps of RAFT-polymerization, In Nitroxides – Theory, Experiment and Applications, Kokorin A.I., Ed., InTech:Rijeka, Croatia (2012), Chapter 15, pp.407-436. (ISBN: 978-953-51-0722-4) fulltext
152. Coote M.L. Radical Reactivity by Computation and Experiment In: Matyjaszewski K and Möller M (eds.) Polymer Science: A Comprehensive Reference,Vol 3, pp. 3-58. Amsterdam: Elsevier BV.
151. Gryn’ova G., Barakat J.M., Blinco J.P., Bottle S.E., Coote M.L. Computational Design of Cyclic Nitroxides as Efficient Redox Mediators for Dye-Sensitized Solar Cells Chem. Eur. J. (2012), 18, 7582-7593.http://dx.doi.org/10.1002/chem.201103598
150. Degirmenci I., Noble B.B., Lin C.Y., Coote M.L. The Mechanism of Stereoregulation in Free-Radical Polymerization of Bulky Methacrylates In Progress in Controlled Radical Polymerization: Mechanisms and Techniques, ACS Symposium Series, Vol. 1100, Matyjaszewski, K., Sumerlin, B.S., Tsarevsky, N.V., Eds., American Chemical Society 2012, Chapter 2, pp 15-32 (ISBN13: 9780841226999 eISBN: 9780841227002) http://pubs.acs.org/doi/abs/10.1021/bk-2012-1100.ch002
149. Abreu C.M.R., Mendonca P.V., Serra A.C., Coelho J.F.J., Popov A.V., Gryn’ova G., Coote M.L., Guliashvili T. Reversible addition-fragmentation chain transfer polymerization of vinyl chloride Macromolecules (2012), 45, 2200-2208.
148. Coote M.L. Ab Initio Kinetic Modeling of Free-Radical Polymerization in Rate Constant Calculation of Thermal Reactions: Methods and Applications ed. Herbert DaCosta (Wiley, New York), (2012), ISBN: 978-0-470-58230-5. pp. 283-304.
147. Lu D., Coote M.L., Ho J., Kilah N.L., Lin C.-Y., Salem G., Weir M.L., Willis A.C., Wild S.B. Synthesis and Resolution of (±)-Arsenicin A: A Natural Adamantane-Type Tetraarsenical Possessing Strong Anti-Acute Promelocytic Leukemia (APL) Cell Line Activity, Organometallics (2012), 31, 1808-1816.http://dx.doi.org/10.1021/om201180d
146. Arulmozhiraja S., Coote M.L., 1La and 1Lb States of Indole and Azaindole: Is Density Functional Theory inadequate? J. Chem. Theory Comput. (2012), 8(2), 575-584. http://dx.doi.org/10.1021/ct200768b
145. Gordon D., Chen R., Ho J., Coote M.L., Chung S.-H. Rigid body Brownian dynamics as a tool for studying ion channel blockers J. Phys. Chem. B (2012), 116(6), 1933-1941. http://dx.doi.org/10.1021/jp210105f
144. Zhou J., Guimard N.K., Inglis A.J., Namazian M., Lin C.Y., Coote M.L., Spyrou E., Hilf S., Schmidt F.G., Barner-Kowollik C. Thermally Reversible Diels-Alder Based Polymerization: An Experimental and Theoretical Assessment Polym. Chem. (2012), 3, 628-639. http://dx.doi.org/10.1039/c1py00356a
143. Aitken H.M., Horvat S.M., Schiesser C.H., Lin C.Y., Coote M.L. Rate Coefficients For Intramolecular Homolytic Substitution Of Oxyacyl Radicals At Selenium Int. J. Chem. Kinet. (2012), 44, 51-58.http://dx.doi.org/10.1002/kin.20604
2011
142. Modglin II.J.D., Hayes V., Lin C.Y., Coote M.L., Poole J.S. Hammett Correlations in the Chemistry of 3-Phenylpropyl Radicals J. Phys. Chem. A (2011), 115, 14687-14696. http://dx.doi.org/10.1021/jp209394d
141. Lin C.Y., Marque S.R.A., Matyjaszewski K., Coote M.L. Linear-Free Energy Relationships for Modeling Structure-Reactivity Trends in Controlled Radical Polymerization Macromolecules (2011), 44, 7568-7583. http://dx.doi.org/10.1021/ma2014996
140. Junkers T., Barner-Kowollik C., Coote M.L. Revealing Model Dependencies in “Assessing the RAFT Equilibrium Constant via Model Systems: An EPR Study Macromol. Rapid Commun. (2011), 32, 1891-1898.http://dx.doi.org/10.1002/marc.201100494
139. Golubev V.B., Filippov A.N., Chernikova E.V., Coote M.L., Lin C.Y., Gryn’ova G. The Use of Spin Traps for the Kinetic Investigation of Elementary Events of Pseudoliving Radical Reversible Addition Fragmentation Chain Transfer Polymerization Polymer Science Ser. C, (2011), 53, 14-26. http://dx.doi.org/10.1134/S1811238211040023
(Original Russian Text: V.B. Golubev, A.N. Filippov, E.V. Chernikova, M.L. Coote, C.Y. Lin, G. Gryn’ova, published in Vysokomolekulyarnye Soedineniya, Ser. C, (2011), 53(7), 1180-1193.)
138. Yuriev E., Coote M.L. Molecular Modelling: Advances in Biomolecular and Materials Modelling Aust. J. Chem.(2011),64,885-886. http://dx.doi.org/10.1071/CH11232
137. Ho J., Coote M.L., Easton C. J. Validation of the Distal Effect of Electron-Withdrawing Groups on the Stability of Peptide Enolates and its Exploitation in the Controlled Stereochemical Inversion of Amino Acid Derivatives J. Org. Chem. (2011), 76, 5907-5914. http://dx.doi.org/10.1021/jo200994z
136. Coote M.L., Lin C.Y. Computational Methods for Modelling Free-Radical Polymerisation In Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology ed. J. R. Reimers, Wiley (2011),ISBN-13:9780470487884. pp. 435-474.
135. Ho J., Coote M.L. First Principles Prediction of Acidities in the Gas and Solution Phase WIREs Comput. Mol. Sci. (2011), 1, 649-660. http://dx.doi.org/10.1002/wcms.43
134. Marshall D.L., Christian M., Gryn’ova G., Coote M.L., Barker P.J., Blanksby S.J. Oxidation of 4-substituted TEMPO derivatives reveals selective modifications at the 1- and 4-positions Org. Biol. Chem. (2011), 9, 4936-4947 http://dx.doi.org/10.1039/C1OB05037K
133. Lin C.Y., Coote M.L. An Ab Initio Investigation of the Chain Length Dependence of the Addition-Fragmentation Equilibria in RAFT Polymerization Aust. J. Chem. (2011), 64, 747-756.http://dx.doi.org/10.1071/CH11069
132. Arulmozhiraja, S., Coote, M.L., Kitahara, Y., Juhász, M Fujii, T. Is Bisphenol A Biradical Formed in the Pyrolysis of Polycarbonate? J. Phys. Chem. A(2011), 115 (19), 4874-4881 http://dx.doi.org/10.1021/jp1093004
131. Ho J., Coote M.L., Easton C.J. The distal effect of N-electron-withdrawing groups on the stability of peptide carbon radicals Aust. J. Chem. (2011), 64, 403-408. http://dx.doi.org/10.1071/CH11003
130. Arulmozhiraja S., Coote M.L., Lu D., Salem G., Wild S.B. Origin of the unusual UV absorption of Arsenicin A J. Phys. Chem. A (2011), 115, 4530-4534. http://dx.doi.org/10.1021/jp200956b
129. Isse A.A., Gennaro A., Lin C.Y., Hodgson J.L., Coote M.C., Guliashvili T. Mechanism of Carbon-Halogen Bond Reductive Cleavage in Activated Alkyl Halide Initiators Relevant to Living Radical Polymerization: Theoretical and Experimental Study J. Am. Chem. Soc. (2011), 133, 6254-6264. http://dx.doi.org/10.1021/ja110538b
128. Modglin II J.D., Dunham J.C., Gibson C.W., Lin C.Y., Coote M.L., Poole J.S. A Computational Study of the Chemistry of 3-Phenylpropyl Radicals J. Phys. Chem A (2011), 115(11), 2431-2441.http://dx.doi.org/10.1021/jp112257u
127. Lin C.Y., Peh J., Coote M.L., Effects of Chemical Structure on the Thermodynamic Efficiency of Radical Chain Carriers for Organic Synthesis J. Org. Chem. (2011), 76(6), 1715-1726. http://dx.doi.org/10.1021/jo102368v
126. Farrokhpour H., Mombeini Z., Namazian M., Coote M.L. Intermolecular Potential Energy Surface for CS2Dimer J. Comp. Chem. (2011), 32(5), 797-809. http://dx.doi.org/10.1002/jcc.21658
125. Isse A.A., Lin C.Y., Coote M.L., Gennaro A. Estimation of standard reduction potentials of halogen atoms and alkyl halides. J. Phys. Chem. B (2011), 115(4), 678-684. http://dx.doi.org/10.1021/jp109613t
124. Gryn’ova G., Hodgson J.L., Coote M.L. Revising the mechanism of polymer autooxidation. Org. Biomol. Chem. (2011), 9(2), 480-490. http://dx.doi.org/10.1039/C0OB00596G
123. Brittain D.R.B., Pandey R., Kumari K., Sharma P., Pandey G., Lal R., Coote M.L., Oakeshott J.G., Jackson C.J. Competing SN2 and E2 reaction pathways for hexachlorocyclohexane degradation in the gas phase, solution and enzymes. Chem. Commun. (2011), 47(3), 976-978. http://dx.doi.org/10.1039/C0CC02925D
2010
122. Ho J., Klamt A., Coote M.L. Comment on the correct use of continuum solvent models. J. Phys. Chem. A (2010), 114(51), 13442–13444. http://dx.doi.org/10.1021/jp107136j
121. Chan B., Coote M.L., Radom L. G4-SP, G4(MP2)-SP, G4-sc, and G4(MP2)-sc: modifications to G4 and G4(MP2) for the treatment of medium-sized radicals. J. Chem. Theory Comput. (2010), 6(9), 2647-2653.http://dx.doi.org/10.1021/ct100266u
120. Chernikova E., Golubev V., Filippov A., Lin C.Y., Coote M.L. Use of spin traps to measure the addition and fragmentation rate coefficients of small molecule RAFT-adduct radicals. Polym. Chem. (2010), 1(9), 1437-1440.http://dx.doi.org/10.1039/c0py00245c
119. Coote M.L., Lin C.Y., Beckwith A.L.J., Zavitsas A.A. A comparison of methods for measuring relative radical stabilities of carbon-centred radicals. Phys. Chem. Chem. Phys. (2010), 12(33), 9597-9610.http://dx.doi.org/10.1039/c003880f
118. Coote M.L., Lin C.-Y., Zipse H. The stability of carbon-centered radicals. In Carbon-Centered Free Radicals and Radical Cations: Structure, Reactivity and Dynamics. Forbes M.D.E., ed. John Wiley & Sons, Inc.: New Jersey (2010), pp. 83-104.
117. Coote M.L., Namazian M., Wild S.B. A computational study of the radical ring-opening polymerization of diphosphetanes. Aust. J. Chem. (2010), 63(8), 1189-1194. http://dx.doi.org/10.1071/CH10085
116. Ho J., Coote M.L. A universal approach for continuum solvent pKa calculations: are we there yet? Theor. Chem. Acc. (2010), 125(1 – 2), 3 – 21. http://dx.doi.org/10.1007/s00214-009-0667-0
115. Ho J., Coote M.L., Franco-Pérez M., Gómez-Balderas R. First-principles prediction of the pKas of anti-inflammatory oxicams. J. Phys. Chem. A (2010), 114(44), 11992-12003. http://dx.doi.org/10.1021/jp107890p
114. Ho J., Easton C.J., Coote M.L. The distal effect of electron-withdrawing groups and hydrogen bonding on the stability of peptide enolates. J. Am. Chem. Soc. (2010), 132(15), 5515 – 5521. http://dx.doi.org/10.1021/ja100996z
113. Hodgson J.L., Coote M.L. Clarifying the mechanism of the Denisov cycle: how do hindered amine light stabilizers protect polymer coatings from photo-oxidative degradation? Macromolecules (2010), 43(10), 4573 – 4583.http://dx.doi.org/10.1021/ma100453d
112. Hodgson J.L., Lin C.Y., Coote M.L., Marque S.R.A., Matyjaszewski K. Linear free-energy relationships for the alkyl radical affinities of nitroxides: a theoretical study. Macromolecules (2010), 43(8), 3728 – 3743. http://dx.doi.org/10.1021/ma100287w
111. Hodgson J.L., Roskop L.B., Gordon M.S., Lin C.Y., Coote M.L. Side reactions of nitroxide-mediated polymerization: N-O versus O-C cleavage of alkoxyamines. J. Phys. Chem. A (2010), 114(38), 10458-10466. http://dx.doi.org/10.1021/jp1064165
110. Kyne S.H., Lin C.Y., Ryu I., Coote M.L., Schiesser C.H. First determination of the rate constant for ring-closure of an azahexenoyl radical: 6-aza-7-ethyl-5-hexenoyl. Chem. Commun. (2010), 46(35), 6521-6523.http://dx.doi.org/10.1039/c0cc01262a
109. Lin C.Y., Izgorodina E.I., Coote M.L. First principles prediction of the propagation rate coefficients of acrylic and vinyl esters: are we there yet? Macromolecules (2010), 43(1), 553 – 560. http://dx.doi.org/10.1021/ma902049g
108. Namazian M., Lin C.Y., Coote M.L. Benchmark calculations of absolute reduction potential of ferricinium/ferrocene couple in nonaqueous solutions. J. Chem. Theory Comput. (2010), 6(9), 2721-2725. http://dx.doi.org/10.1021/ct1003252
2009
107. Brittain D.R.B, Lin C.Y., Gilbert A.T.B., Izgorodina E.I., Gill P.M.W., Coote M.L. The role of exchange in systematic DFT errors for some organic reactions. Phys. Chem. Chem. Phys. (2009), 11(8), 1138-1142.http://dx.doi.org/10.1039/b818412g
106. Coote M.L. Quantum-chemical modeling of free-radical polymerization. Macromol. Theory Simul. (2009), 18(7-8), 388-400. http://dx.doi.org/10.1002/mats.200900050
105. Ho J., Coote M.L. pKa Calculation of some biologically important carbon acids – an assessment of contemporary theoretical procedures. J. Chem. Theory Comput. (2009), 5(2), 295-306. http://dx.doi.org/10.1021/ct800335v
104. Lin C.Y., Coote M.L. How well can theory predict addition-fragmentation equilibrium constants in RAFT polymerization? Aust. J. Chem. (2009), 62(11), 1479-1483. http://dx.doi.org/10.1071/CH09269
103. Lin C.Y., Hodgson J.L., Namazian M., Coote M.L. Comparison of G3 and G4 theories for radical addition and abstraction reactions. J. Phys. Chem. A (2009), 113(15), 3690-3697. http://dx.doi.org/10.1021/jp900649j
102. Namazian M., Coote M.L. Gas-phase acidity, bond dissociation energy and enthalpy of formation of fluorine-substituted benzenes: a theoretical study. J. Fluorine Chem. (2009), 130(7), 621-628.http://dx.doi.org/10.1016/j.jfluchem.2009.04.003
101. Namazian M., Coote M.L. Proton-transfer tautomerism and enthalpies of formation of some isoquinoline derivatives. J. Chem. Thermodyn. (2009), 41(12), 1446-1448. http://dx.doi.org/10.1016/j.jct.2009.06.027/
100. Nebhani L., Sinnwell S., Lin C.Y., Coote M.L., Stenzel M.H., Barner-Kowollik C. Strongly electron deficient sulfonyldithioformate based RAFT agents for hetero Diels-Alder conjugation: computational design and experimental evaluation. J. Polym. Sci., Part A: Polym. Chem. (2009), 47(22), 6053-6071. http://dx.doi.org/10.1002/pola.23647
99. Zare H.R., Eslami M., Namazian M., Coote M.L. Experimental and theoretical studies of redox reactions of o-chloranil in aqueous solution. J. Phys. Chem. B (2009), 113(23), 8080-8085. http://dx.doi.org/10.1021/jp8105265
98. Zare H.R., Namazian M., Coote M.L. Experimental and theoretical studies of electrochemical characteristics of 3,4-dihydroxyphenylacetic acid (DOPAC). Electrochim. Acta (2009), 54(23),5353-5357.http://dx.doi.org/10.1016/j.electacta.2009.04.012
2008
97. Blinco J.P., Hodgson J.L., Morrow B.J., Walker J.R., Will G.D., Coote M.L., Bottle S.E. Experimental and theoretical studies of the redox potentials of cyclic nitroxides. J. Org. Chem. (2008), 73(17), 6763-6771. http://dx.doi.org/10.1021/jo801099w
96. Coote M.L., Dickerson A.B. The measurement and meaning of intrinsic radical stability: are chemical questions just problems in applied mathematics? Aust. J. Chem. (2008), 61(3), 163-167. http://dx.doi.org/10.1071/CH07339
95. Coote M.L., Krenske E.H., Izgorodina E.I. Quantum-chemical studies of RAFT polymerization: methodology, structure-reactivity correlations and kinetic implications. In Handbook of RAFT Polymerization. Barner-Kowollik C, ed. Wiley-VCH: Weinheim, (2008), pp. 5-50.
94. Coote M.L., Krenske E.H., Porter K.A., Weir M.L., Willis A.C., Zhou X., Wild S.B. Asymmetric synthesis of a tertiary arsine by nucleophilic addition to a chiral phosphine-stabilized arsenium salt. Organometallics (2008), 27(19), 5099-5107. http://dx.doi.org/10.1021/om8006272
93. Coote M.L., Krenske E.H., Maulana I., Steinbach J., Wild S.B. Reactivity of phosphiranes toward nucleophiles: theoretical and experimental investigations. Heteroatom Chem. (2008), 19(2), 178-181. http://dx.doi.org/10.1002/hc.20405
92. Lin C.Y., Coote M.L., Gennaro A., Matyjaszewski K. Ab initio evaluation of the thermodynamic and electrochemical properties of alkyl halides and radicals and their mechanistic implications for atom transfer radical polymerization. J. Am. Chem. Soc. (2008), 130(38), 12762-12774. http://dx.doi.org/10.1021/ja8038823
91. Lin C.Y., Izgorodina E.I., Coote M.L. How accurate are approximate methods for evaluating partition functions for hindered internal rotations? J. Phys. Chem. A (2008), 112(9), 1956-1964. http://dx.doi.org/10.1021/jp710341h
90. Lobachevsky S., Schiesser C.H., Lin C.Y., Coote M.L. First-principles prediction of rate coefficients for free-radical cyclization reactions at selenium. J. Phys. Chem. A (2008), 112(51), 13622-13627. http://dx.doi.org/10.1021/jp806535z
89. Namazian M., Coote M.L. G3 calculations of the proton affinity and ionization energy of dimethyl methylphosphonate. J. Chem. Thermodyn. (2008), 40(7), 1116-1119. http://dx.doi.org/10.1016/j.jct.2008.02.017
88. Namazian M., Coote M.L. Calculation of the enthalpies of formation and proton affinities of some isoquinoline derivatives. J. Chem. Thermodyn. (2008), 40(12), 1627-1631. http://dx.doi.org/10.1016/j.jct.2008.07.007
87. Namazian M., Siahrostami S., Coote M.L. Electron affinity and redox potential of tetrafluoro-p-benzoquinone: a theoretical study. J. Fluorine Chem. (2008), 129(3), 222-225. http://dx.doi.org/10.1016/j.jfluchem.2007.11.007
86. Namazian M., Zakery M., Noorbala M.R., Coote M.L. Accurate calculation of the pKa of trifluoroacetic acid using high-level ab initio calculations. Chem. Phys. Lett. (2008) 451(1-3), 163-168. http://dx.doi.org/10.1016/j.cplett.2007.11.088
85. Namazian M., Zare H.R., Coote M.L. Determination of the absolute redox potential of Rutin: experimental and theoretical studies. Biophys. Chem. (2008), 132(1), 64-68. http://dx.doi.org/10.1016/j.bpc.2007.10.010
84. Purmová J., Pauwels K.F.D., Agostini M., Bruinsma M., Vorenkamp E.J., Schouten A.J., Coote M.L. Experimental and theoretical evaluation of the reactions leading to formation of internal double bonds in suspension PVC.Macromolecules (2008), 41(15), 5527-5539. http://dx.doi.org/10.1021/ma800583k
83. Tang W., Kwak Y., Braunecker W., Tsarevsky N.V., Coote M.L., Matyjaszewski K. Understanding atom transfer radical polymerization: effect of ligand and initiator structures on the equilibrium constants. J. Am. Chem. Soc.(2008), 130(32), 10702-10713. http://dx.doi.org/10.1021/ja802290a
2007
82. Coote M.L. Copolymer in:McGraw-Hill Encyclopedia of Science & Technology, 10th ed., vol.4, McGraw-Hill, New York, (2007)
81. Coote M.L., Hodgson J.L., Krenske E.H., Namazian M., Wild S.B. Radical ring-opening polymerization of phosphorus heterocycles: computational design of suitable phosphetane monomers. Aust. J. Chem. (2007), 60(10), 744-753. http://dx.doi.org/10.1071/CH07121
80. Coote M.L., Hodgson J.L., Krenske E.H., Wild S.B. Anionic ring-opening polymerization of small phosphorus heterocycles and their borane adducts: an ab initio investigation. Heteroat. Chem. (2007), 18(2), 118-128. http://dx.doi.org/10.1002/hc.20323
79. Harcourt R.D., Schaefer K., Coote M.L. Some comments on valence bond representations for the radical exchange reaction X• + R:Y &; X:R + Y•. J. Phys. Chem. A (2007), 111(50), 13278-13282. http://dx.doi.org/10.1021/jp076864p
78. Hodgson J.L., Namazian M., Bottle S.E., Coote M.L. One-electron oxidation and reduction potentials of nitroxide antioxidants: a theoretical study. J. Phys. Chem. A (2007), 111(51), 13595-13605. http://dx.doi.org/10.1021/jp074250e
77. Izgorodina E.I., Brittain D.R.B., Hodgson J.L., Krenske E.H., Lin C.Y., Namazian M., Coote M.L. Should contemporary density functional theory methods be used to study the thermodynamics of radical reactions? J. Phys. Chem. A (2007), 111(42), 10754-10768. http://dx.doi.org/10.1021/jp075837w
76. Izgorodina E.I., Lin C.Y., Coote M.L. Energy-directed tree search: an efficient systematic algorithm for finding the lowest energy conformation of molecules. Phys. Chem. Chem. Phys. (2007), 9(20), 2507-2516. http://dx.doi.org/10.1039/b700938k
75. Krenske E.H., Coote M.L. Effects of substituents on the stabilities of phosphonyl radicals and their hydroxyphosphinyl tautomers. J. Phys. Chem. A (2007), 111(33), 8229-8240. http://dx.doi.org/10.1021/jp072358o
74. Lin C.Y., Coote M.L., Petit A., Richard P., Poli R., Matyjaszewski K. Ab initio study of the penultimate effect for the ATRP activation step using propylene, methyl acrylate, and methyl methacrylate monomers. Macromolecules(2007), 40(16), 5985-5994. http://dx.doi.org/10.1021/ma070911u
73. Longshaw A.I., Carland M.W., Krenske E.H., Coote M.L., Sherburn M.S. Tris(trimethylsilyl)methane is not an effective mediator of radical reactions. Tetrahedron Lett. (2007), 48(32), 5585-5588.http://dx.doi.org/10.1016/j.tetlet.2007.06.055
72. Namazian M., Coote M.L. Accurate calculation of absolute one-electron redox potentials of some para-quinone derivatives in acetonitrile. J. Phys. Chem. A (2007), 111(30), 7227-7232. http://dx.doi.org/10.1021/jp0725883
2006
71. Ah Toy A., Chaffey-Millar H., Davis T.P., Stenzel M.H., Izgorodina E.I., Coote M.L., Barner-Kowollik C. Thioketone spin traps as mediating agents for free radical polymerization processes. Chem. Commun. (2006), (8), 835-837. http://dx.doi.org/10.1039/b515561d
70. Barner-Kowollik C., Buback M., Charleux B., Coote M.L., Drache M., Fukuda T., Goto A., Klumperman B., Lowe A.B., Mcleary J.B., Moad G., Monteiro M.J., Sanderson R.D., Tongue M.P., Vana P. Mechanism and kinetics of dithiobenzoate-mediated RAFT polymerization. 1. The current situation. J. Polym. Sci., Part A: Polym. Chem.(2006), 44(20), 5809-5831. http://dx.doi.org/10.1002/pola.21589
69. Chaffey-Millar H., Izgorodina E.I., Barner-Kowollik C., Coote M.L. Radical addition to thioketones: computer-aided design of spin traps for controlling free-radical polymerization. J. Chem. Theory Comput. (2006), 2(6), 1632-1645. http://dx.doi.org/10.1021/ct600128t
68. Chaffey-Millar H., Stenzel M.H., Davis T.P., Coote M.L., Barner-Kowollik C. Design criteria for star polymer formation processes via living free radical polymerization. Macromolecules (2006), 39(19), 6406-6419. http://dx.doi.org/10.1021/ma060964w
67. Coote M.L., Barner-Kowollik C. Ab initio kinetic modelling in radical polymerization: a paradigm shift in reaction kinetic analysis. Aust. J. Chem. (2006), 59(10), 712-718. http://dx.doi.org/10.1071/CH06194
66. Coote M.L., Easton C.J., Zard S.Z. Factors affecting the relative and absolute rates of Β-scission of alkoxythiocarbonyl radicals and alkoxycarbonyl radicals. J. Org. Chem. (2006), 71(13), 4996-4999. http://dx.doi.org/10.1021/jo0607313
65. Coote M.L., Izgorodina E.I., Cavigliasso G.E., Roth M., Busch M., Barner-Kowollik C. Addition-fragmentation kinetics of fluorodithioformates (F-RAFT) in styrene, vinyl acetate, and ethylene polymerization: an ab initioinvestigation. Macromolecules (2006), 39(13), 4585-4591. http://dx.doi.org/10.1021/ma060470z
64. Coote M.L., Izgorodina E.I., Krenske E.H., Busch M., Barner-Kowollik C. Quantum chemical mapping of initialization processes in RAFT polymerization. Macromol. Rapid Commun. (2006), 27(13), 1015-1022. http://dx.doi.org/10.1002/marc.200600170
63. Coote M.L., Krenske E.H., Izgorodina E.I. Computational Studies of RAFT Polymerization-Mechanistic Insights and Practical Applications. Macromol. Rapid. Comm. (2006), 27(7), 473-497. http://dx.doi.org/10.1002/marc.200500832
62. Izgorodina E.I., Coote M.L. Reliable low-cost theoretical procedures for studying addition-fragmentation in RAFT polymerization. J. Phys. Chem. A (2006), 110(7) 2486-2492. http://dx.doi.org/10.1021/jp055158q
61. Izgorodina E.I., Coote M.L. Accurate ab initio prediction of propagation rate coefficients in free-radical polymerisation: acrylonitrile and vinyl chloride. Chem. Phys. (2006), 324(1), 96-110. http://dx.doi.org/10.1016/j.chemphys.2005.09.042
60. Izgorodina E.I., Coote M.L. Is the addition-fragmentation step of the RAFT polymerisation process chain length dependent? Marcomol. Theory Simul. (2006), 15(5), 394-403. http://dx.doi.org/10.1002/mats.200600021
59. Krenske E.H., Izgorodina E.I. Coote M.L. An ab initio guide to structure-reactivity trends in reversible addition fragmentation chain transfer polymerization. In Controlled/Living Radical Polymerization: From Synthesis to Materials, Matyjaszewski K, Ed., ACS Symposium Series Vol. 944, American Chemical Society: Washington DC (2006), pp. 406-420.
58. Moran D., Jacob R., Wood G.P.F., Coote M.L., Davies M.J., O’Hair R.A.J., Easton C.J., Radom L. Rearrangements in model peptide-type radicals via intramolecular hydrogen-atom transfer. Helv. Chim. Acta (2006), 89(10), 2254-2272. http://dx.doi.org/10.1002/hlca.200690210
57. Namazian M., Kalantary-Fotooh F., Noorbala M.R., Searles D.J., Coote M.L. Møller-Plesset perturbation theory calculations of the pKa values for a range of carboxylic acids. J. Mol. Struct.: THEOCHEM (2006), 758(2-3), 275-278. http://dx.doi.org/10.1016/j.theochem.2005.10.024
56. Namazian M., Siahrostami S., Noorbala M.R., Coote M.L. Calculation of two-electron reduction potentials for some quinone derivatives in aqueous solution using Møller-Plesset perturbation theory. J. Mol. Struct.: THEOCHEM (2006), 759(1-3), 245-247. http://dx.doi.org/10.1016/j.theochem.2005.11.011
55. Sandala G.M., Smith D.M., Coote M.L., Golding B.T., Radom L. Insights into the hydrogen-abstraction reactions of diol dehydratase: relevance to the catalytic mechanism and suicide inactivation. J. Am. Chem. Soc. (2006), 128(10), 3433-3444. http://dx.doi.org/10.1021/ja057902q
54. Sandala G.M., Smith D.M., Coote M.L., Radom L. Suicide inactivation in the coenzyme B12-dependent enzyme diol dehydratase. In Modelling Molecular Structure and Reactivity in Biological Systems, Naidoo K J, Brady J, Field M J, Gao J, Hann M, Eds., Royal Society of Chemistry: Cambridge, UK (2006), pp. 174-180.
Patent:
Barner-Kowollik C.W., Coote M.L., Davis T.P., Stenzel M.H., Theis A. Polymerization agent. International Patent Number WO2006122344 A1 (2006), 54 pp. http://v3.espacenet.com/textdoc?DB=EPODOC&IDX=WO2006122344&F=0
2005
53. Coote, M.L. The kinetics of addition and fragmentation in reversible addition fragmentation chain transfer polymerization: an ab initio study. J. Phys. Chem. A (2005), 109(6), 1230-1239. http://dx.doi.org/10.1021/jp046131u
52. Coote, M.L., Henry, D.J. Computer-aided design of a destabilized RAFT adduct radical: Toward improved RAFT agents for styrene-block-vinyl acetate copolymers. Macromolecules (2005), 38(13), 5774-5779.http://dx.doi.org/10.1021/ma050415a
51. Coote, M.L., Henry, D.J. Effect of substituents on radical stability in reversible addition fragmentation chain transfer polymerization: an ab initio study. Macromolecules (2005), 38(4), 1415-1433. http://dx.doi.org/10.1021/ma047814a
50. Hodgson, J.L., Coote, M.L. Propagation mechanisms in ring-opening polymerization of small phosphorus heterocycles: toward free-radical polymerization of phosphines? Macromolecules (2005), 38(21), 8902-8910.http://dx.doi.org/10.1021/ma051691s
49. Hodgson, J.L., Coote, M.L. Effects of substituents on the stability of phosphoranyl radicals. J. Phys. Chem. A(2005), 109(44), 10013-10021. http://dx.doi.org/10.1021/jp053535t
48. Hodgson, J.L., Green, K.A., Coote, M.L. Should dithiophosphinate esters function as RAFT agents? Org. Lett.(2005), 7(21), 4581-4584. http://dx.doi.org/10.1021/ol0516420
47. Izgorodina, E.I., Coote, M.L., Radom, L. Trends in R-X bond dissociation energies (R = Me, Et, i-Pr, t-Bu; X = H, CH3, OCH3, OH, F): a surprising shortcoming of density functional theory. J. Phys. Chem. A (2005), 109(33), 7558-7566. http://dx.doi.org/10.1021/jp052021r
46. Jackson, C.J., Liu, J.-W., Coote, M.L., Ollis, D.L. The effects of substrate orientation on the mechanism of a phosphotriesterase. Org. Biomol. Chem. (2005), 3(24), 4343-4350. http://dx.doi.org/10.1039/b512399b
45. Purmova, J., Pauwels, K.F.D., van Zoelen, W., Vorenkamp, E.J., Schouten, A.J., Coote, M.L. New insight into the formation of structural defects in poly(vinyl chloride). Macromolecules (2005), 38(15), 6352-6366. http://dx.doi.org/10.1021/ma050035p
44. Theis, A., Stenzel, M.H., Davis, T.P., Coote, M.L., Barner-Kowollik, C. A synthetic approach to a novel class of fluorine-bearing reversible addition-fragmentation chain transfer (RAFT) agents: F-RAFT. Aust. J. Chem. (2005), 58(6) 437-441. http://dx.doi.org/10.1071/CH05069
Patent:
Barner-Kowollik, C., Coote, M.L., Davis, T.P., Theis, A., Stenzel, M.H. Polymerisation agent. US Provisional Patent Application No. 60/682842, 40 pp.
2004
43. Barner-Kowollik, C., Davis, T.P., Coote, M.L., Matyjaszewski, K., Vana, P. Copolymerization. In Encyclopedia of Polymer Science and Technology, 3rd Ed., Vol. 9, Mark, H.F., Ed. John Wiley & Sons: New York (2004), pp. 394–445.
42. Beare, K.D., Coote, M.L., What influences barrier heights in hydrogen abstraction from thiols by carbon-centered radicals? A curve-crossing study. J. Phys. Chem. A (2004), 108(35), 7211–7221. https://doi.org/10.1021/jp048092s
41. Coote, M.L. Computational quantum chemistry for free-radical polymerization. In Encyclopedia of Polymer Science and Technology, 3rd Ed., Vol. 9, Mark, H.F., Ed. John Wiley & Sons: New York (2004), pp. 319–371.
40. Coote, M.L., Reliable theoretical procedures for the calculation of electronic-structure information in hydrogen abstraction reactions. J. Phys. Chem. A (2004), 108(17), 3865–3872. https://doi.org/10.1021/jp0267656
39. Coote, M.L., Ab initio study of the addition-fragmentation equilibrium in RAFT polymerization: When is polymerization retarded? Macromolecules (2004), 37(13), 5023–5031. https://doi.org/10.1021/ma049444w
38. Coote, M.L., A quantum-chemical approach to understanding reversible addition fragmentation chain-transfer polymerization. Aust. J. Chem. (2004), 57(12), 1125–1132. https://doi.org/10.1071/CH04083
37. Coote, M.L., Pross, A., Radom, L. Understanding alkyl substituent effects in R–O bond dissociation reactions in open- and closed-shell systems. In Fundamental World of Quantum Chemistry: A Tribute to the memory of Per-Olov Löwdin, Vol. 3, Brändas, E.J., Kryachko, E.S., Eds. Kluwer-Springer: Dordrecht (2004), pp. 563–579.
36. Coote, M.L., Radom, L. Substituent effects in xanthate-mediated polymerization of vinyl acetate: ab initio evidence for an alternative fragmentation pathway. Macromolecules (2004), 37(2), 590–596. https://doi.org/10.1021/ma035477k
35. Feldermann, A., Coote, M.L., Stenzel, M.H., Davis, T.P., Barner-Kowollik, C. Consistent experimental and theoretical evidence for long-lived intermediate radicals in living free radical polymerization. J. Am. Chem. Soc. (2004), 126(48), 15915–15923. https://doi.org/10.1021/ja046292b
34. Gómez-Balderas, R., Coote, M.L., Henry, D.J., Radom, L. Reliable theoretical procedures for calculating the rate of methyl radical addition to carbon-carbon double and triple bonds. J. Phys. Chem. A (2004), 108(15), 2874–2883. https://doi.org/10.1021/jp036375z
33. Henry, D.J., Coote, M.L., Gómez-Balderas, R., Radom, L. Comparison of the kinetics and thermodynamics for methyl radical addition to C=C, C=O and C=S double bonds. J. Am. Chem. Soc. (2004), 126(6), 1732–1740. https://doi.org/10.1021/ja039139a
32. Sandala, G.M., Smith, D.M., Coote, M.L., Radom, L. Suicide inactivation of dioldehydratase by glycolaldehyde and chloroacetaldehyde: an examination of the reaction mechanism. J. Am. Chem. Soc. (2004), 126(39), 12206–12207. https://doi.org/10.1021/ja047377f
2003
31. Barner-Kowollik, C., Coote, M.L., Davis, T.P., Radom, L., Vana, P. The reversible addition-fragmentation chain transfer process and the strength and limitations of modeling: comment on the “Magnitude of the fragmentation rate coefficient”. J. Polym. Sci., Part A: Polym. Chem. (2003), 41, 2828-2832. https://doi.org/10.1002/pola.10854
30. Coote, M.L., Collins, M.A., Radom, L. Calculation of accurate imaginary frequencies and tunnelling coefficients for hydrogen abstraction reactions using IRCmax. Mol. Phys. (2003), 101(9), 1329-1338. https://doi.org/10.1080/0026897031000085092
29. Coote, M.L., Davis, T.P. Effect of the copolymer composition on the K and α constants of the Mark-Houwink equation: comments on a recent paper by Songkhla and Wootthikanokkhan. J. Polym. Sci., Part B: Polym. Phys.(2003), 41, 655-659. https://onlinelibrary.wiley.com/doi/10.1002/polb.10389
28. Coote, M.L., Gordon, D.H., Hutchings, L.R., Richards, R.W., Dalgleish, R.C. Neutron reflectometry investigation of polymer-polymer reactions at the interface between immiscible polymers. Polymer (2003), 44, 7689-7700. https://doi.org/10.1016/j.polymer.2003.09.023
27. Coote, M.L., Pross, A., Radom, L. Variable trends in R-X bond dissociation energies (R = Me, Et, i-Pr, t-Bu). Org. Lett. (2003), 5, 4689-4692. https://doi.org/10.1021/ol035860+
26. Coote, M.L., Radom, L. Ab initio evidence for slow fragmentation in RAFT polymerisation. J. Am. Chem. Soc.(2003), 125, 1490-1491. https://doi.org/10.1021/ja028645h
25. Gómez-Balderas, R., Coote, M.L., Henry, D.J., Fischer, H., Radom, L. What is the origin of the contrathermodynamic behavior in methyl radical addition to alkynes versus alkenes. J. Phys. Chem. A (2003), 107, 6082-6090. https://doi.org/10.1021/jp035042z
2002
24. Coote, M.L., Davis, T.P. Copolymerization Kinetics. In: Handbook of Radical Polymerization, Eds. Matyjaszewski, K., Davis, T.P., John Wiley and Sons, Inc.: New York. (2002), pp 263-300.
23. Coote, M.L., Wood, P.F., Radom, L. Methyl radical addition to C=S double bonds: kinetic versus thermodynamic preferences. J. Phys. Chem. A (2002), 106, 12124-12138. https://doi.org/10.1021/jp0267656
22. Davis, T.P., Heuts, J.P.A., Barner-Kowollik, C., Harrisson, S., Morrison, D.A., Yee, L.H., Kapfenstein-Doak, H.M., Coote, M.L. Transfer and propagation reactions in free radical copolymerisation. Macromol. Symp. (2002), 182, 131-148. https://doi.org/10.1002/1521-3900(200206)182:1<131::AID-MASY131>3.0.CO;2-C
2001
21. Coote, M.L., Davis, T.P. Solvent effects on free radical polymerization. In: Handbook of Solvents, Wypych, G., Ed. William Andrew Publishing: Norwich, NY. (2001), pp 777-797.
2000
20. Coote, M.L., Davis, T.P. Propagation rate coefficients for styrene solution polymerization in dimethylformamide and acetonitrile. Eur. Polym. J. (2000), 36, 2423-2427. https://doi.org/10.1016/S0014-3057(00)00021-5
19. Coote, M.L., Davis, T.P., Radom, L. Models for free-radical copolymerization propagation kinetics. ACS Symp. Ser. (2000), 768, 82-92. https://pubs.acs.org/doi/10.1021/bk-2000-0768.ch006
18. Yee, L.H., Coote, M.L., Chaplin, R.P., Davis, T.P. Determination of propagation rate coefficients for an α-substituted acrylic ester: pulsed laser polymerization of dimethyl itaconate. J. Polym. Sci., Part A: Polym. Chem.(2000), 38, 2192-2200. https://doi.org/10.1002/(SICI)1099-0518(20000615)38:12<2192::AID-POLA80>3.0.CO;2-G
1999
17. Coote, M.L., Davis, T.P. Assessment of errors in the determination of Mark-Houwink-Sakurada and Stockmayer-Fixman constants using size-exclusion chromatography with on-line viscometric detection: analyses of poly(p-substituted styrenes) in tetrahydrofuran. J. Polym. Sci., Part B: Polym. Phys. (1999), 37, 2557-2570. https://doi.org/10.1002/(SICI)1099-0488(19990915)37:18<2557::AID-POLB2>3.0.CO;2-O
16. Coote, M.L., Davis, T.P. Copolymerization propagation kinetics of para-substituted styrenes: a critical test of the implicit penultimate model. Macromolecules (1999), 32, 3626-3636. https://doi.org/10.1021/ma990077b
15. Coote, M.L., Davis, T.P. Prediction and measurement of propagation rate coefficients in terpolymerization reactions. Part 1. Derivation of equations. Polym. React. Eng. (1999), 7, 347-361. https://doi.org/10.1080/10543414.1999.10744517
14. Coote, M.L., Davis, T.P. Prediction and measurement of propagation rate coefficients in terpolymerization reactions. Part 2. Experimental study. Polym. React. Eng. (1999), 7, 363-377. https://doi.org/10.1080/10543414.1999.10744518
13. Coote, M.L., Davis, T.P. Propagation kinetics of para-substituted styrenes: a test of the applicability of the Hammett relationship to free-radical polymerisation. Macromolecules (1999), 32, 4290-4298. https://doi.org/10.1021/ma990146m
12. Coote, M.L., Davis, T.P. The mechanism of the propagation step in free-radical copolymerisation. Prog. Polym. Sci. (1999), 24, 1217-1251. https://doi.org/10.1016/S0079-6700(99)00030-1
11. Coote, M.L., Davis, T.P., Radom, L. Conformational dependence of the penultimate unit effect in free-radical copolymerisation. Macromolecules (1999), 32, 5270-5276. https://doi.org/10.1021/ma990468q
10. Coote, M.L., Davis, T.P., Radom, L. Effect of the penultimate unit on radical stability and reactivity in free-radical polymerisation. Macromolecules (1999), 32, 2935-2940. https://doi.org/10.1021/ma9818073
9. Coote, M.L., Davis, T.P., Radom, L. The effect of remote substituents in free radical addition reactions: new evidence for the penultimate unit effect. THEOCHEM (1999), 461-462, 91-96. https://doi.org/10.1016/S0166-1280(98)00427-8
8. Muratore, L.M., Coote, M.L., Davis, T.P. Determination of the propagation rate coefficient for 3-[tris(trimethylsilyloxy)silyl] propyl methacrylate by pulsed-laser polymerisation. Polymer (1999), 41, 1441-1447. https://doi.org/10.1021/ma971307u
7. Roberts, G.E., Coote, M.L., Heuts, J.P.A., Morris, L.M., Davis, T.P. Radical ring-opening copolymerization of 2-methylene-1,3-dioxepane and methyl methacrylate: experiments originally designed to probe the origin of the penultimate unit effect. Macromolecules (1999), 32, 1332-1340. https://doi.org/10.1021/ma9813587
1998
6. Coote, M.L., Davis, T.P., Klumperman, B., Monteiro, M.J. A mechanistic perspective on solvent effects in free-radical copolymerization. J. Macromol. Sci., Rev. Macromol. Chem. Phys. (1998), C38, 567-593. https://doi.org/10.1080/15583729808546032
5. Heuts, J.P.A., Coote, M.L., Davis, T.P., Johnston, L.P.M. The measurement and meaning of radical reactivity ratios. ACS Symp. Ser. (1998), 685, 120-144. https://pubs.acs.org/doi/abs/10.1021/bk-1998-0685.ch008
4. Zammit, M.D., Coote, M.L., Davis, T.P., Willett, G.D. Effect of the ester side-chain on the propagation kinetics of alkyl methacrylates – an entropic or enthalpic effect? Macromolecules (1998), 31, 955-963. https://doi.org/10.1021/ma9707291
1997
3. Coote, M.L., Zammit, M.D., Davis, T.P., Willett, G.D. Copolymerization propagation kinetics of styrene and methyl methacrylate-revisited. 1. Pulsed laser polymerization study. Macromolecules (1997), 30, 8182-8190. https://doi.org/10.1021/ma971051s
2. Coote, M.L., Johnston, L.P.M., Davis, T.P. Copolymerization propagation kinetics of styrene and methyl methacrylate-revisited. 2. Kinetic analysis. Macromolecules (1997), 30, 8191-8204. https://doi.org/10.1021/ma971052k
1996
1. Coote, M.L., Zammit, M.D., Davis, T.P. Determination of free-radical rate coefficients using pulsed-laser polymerization. Trends Polym. Sci. (1996), 4, 189-196.