Cultural advice

The Australian National University acknowledges, celebrates and pays our respects to the Ngunnawal and Ngambri people of the Canberra region and to all First Nations Australians on whose traditional lands we meet and work, and whose cultures are among the oldest continuing cultures in human history.

Aboriginal and Torres Strait Islander peoples are advised that ANU Library collections may include images, names, voices, and other representations of deceased persons.

Material in the collection may contain terms, language or views that reflect the period in which the item was created and may be considered inappropriate today.

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

Date

Authors

Beare, Kaitlin

Coote, Michelle

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

Keywords

Keywords: Chain transfer; Hydrogen abstraction; Interstellar chemistry; Polar effects; Carbon; Charge transfer; Chemical bonds; Dissociation; Enthalpy; Free radical polymerization; Hydrogen; Sulfur; Free radicals

URI

http://hdl.handle.net/1885/86434

Collections

ANU Research Publications

Source

Journal of Physical Chemistry A

Type

Journal article

DOI

10.1021/jp048092s

Restricted until

2037-12-31

Downloads

File

Description

01_Beare_What_Influences_Barrier_2004.pdf (191.78 KB)