What Influences Barrier Heights in Hydrogen Abstraction from Thiols by Carbon-Centered Radicals? A Curve-Crossing Study
Date
2004
Authors
Beare, Kaitlin
Coote, Michelle
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Publisher
American Chemical Society
Abstract
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
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Keywords
Keywords: Chain transfer; Hydrogen abstraction; Interstellar chemistry; Polar effects; Carbon; Charge transfer; Chemical bonds; Dissociation; Enthalpy; Free radical polymerization; Hydrogen; Sulfur; Free radicals
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Source
Journal of Physical Chemistry A
Type
Journal article
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Restricted until
2037-12-31
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