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Ab Initio Evaluation of the Thermodynamic and Electrochemical Properties of Alkyl Halides and Radicals and Their Mechanistic Implications for Atom Transfer Radical Polymerization

Lin, Ching-Yeh; Coote, Michelle; Gennaro, Armando; Matyjaszewski, Krzysztof


High-level ab initio molecular orbital calculations are used to study the thermodynamics and electrochemistry relevant to the mechanism of atom transfer radical polymerization (ATRP). Homolytic bond dissociation energies (BDEs) and standard reduction potentials (SRPs) are reported for a series of alkyl halides (R-X; R = CH2CN, CH(CH3)CN, C(CH3) 2CN, CH2COOC2H5, CH(CH 3)COOCH3, C(CH3)2COOCH3, C(CH3)2COOC2H5, CH2Ph, CH(CH3)Ph, CH(CH3)Cl, CH(CH3)OCOCH3, CH(Ph)COOCH3, SO2Ph, Ph; X = Cl, Br, I) both...[Show more]

CollectionsANU Research Publications
Date published: 2008
Type: Journal article
Source: Journal of the American Chemical Society
DOI: 10.1021/ja8038823


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