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What Influences Barrier Heights in Hydrogen Abstraction from Thiols by Carbon-Centered Radicals? A Curve-Crossing Study

Beare, Kaitlin; Coote, Michelle


High-level ab initio molecular orbital calculations have been used to study the barriers and enthalpies for hydrogen atom abstraction reactions of the form RS-H + .R′ → RS. + H-R′ for combinations of R, R′ = CH3, CH2Cl, CHCl 2, CCl3 CH2F, CH2OH, C

CollectionsANU Research Publications
Date published: 2004
Type: Journal article
Source: Journal of Physical Chemistry A
DOI: 10.1021/jp048092s


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