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

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, CHCl2, CCl3 CH2F, CH2OH, CH2SH, CH2CN, CH2CH3, CH2CH2CH3, CH2Ph, and CH2C(CH3)3....

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2004-09, Vol.108 (35), p.7211-7221
Hauptverfasser:	Beare, Kaitlin D, Coote, Michelle L
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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