Article
Ab initio studies of abstraction reactions XHn + hydrogen (H2) → XHn+1 + hydrogen (H) (X = carbon, nitrogen, silicon, or phosphorus)
Journal of the American Chemical Society
(1983)
Abstract
The abstraction reactions CH3 + H2 --+ CH4 + H, SiH3 + H2 --+ SiH4 + H, NH2 + H2 --+ NH3 + H, and PH2 + H2--+ PH3 + H have been studied with a variety of methods, including MCSCF, POL-CI, UMP2, and UMP3. In agreement with the observed thermochemistry, abstraction by methyl radical is found to proceed more easily than by silyl, and the reverse of the last reaction occurs with a very small ( ~ 5.6 kcal/mol) barrier. POL-CI appears to be a consistently reliable approach for this type of reaction.
Disciplines
Publication Date
September, 1983
Publisher Statement
Reprinted (adapted) with permission from Journal of the American Chemical Society 105 (1983): 5771, doi:10.1021/ja00356a012. Copyright 1983 American Chemical Society.
Citation Information
Mark S. Gordon, David R. Gano and Jerry A. Boatz. "Ab initio studies of abstraction reactions XHn + hydrogen (H2) → XHn+1 + hydrogen (H) (X = carbon, nitrogen, silicon, or phosphorus)" Journal of the American Chemical Society Vol. 105 Iss. 18 (1983) Available at: http://works.bepress.com/mark_gordon/35/