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Theoretical Studtes of the Insertion Reactions of Atomic Carbon and Silicon into Methane and Silane
Journal of Physical Chemistry (1989)
  • Shogo Sakai
  • John Deisz
  • Mark S. Gordon
Abstract

The mechanisms for the insertions of atomic (ID and 3P) carbon and silicon into the C-Hand Si-H bonds of methane and silane are investigated by ab initio SCF methods, many body perturbation theory, and a localized molecular orbital (LMO) analysis. The LMO analysis shows that the insertion of 1D atoms into CH4 and SiH4 may be classified into two types: cationic hydrogen transfer and anionic hydrogen transfer. For the triplet atoms the LMO analysis suggests two different insertion reaction mechanisms: the near abstraction and the pull-push mechanisms.

Disciplines
Publication Date
March, 1989
Publisher Statement
Reprinted (adapted) with permission from Journal of Physical Chemistry 93 (1989): 1888, doi:10.1021/j100342a038. Copyright 1989 American Chemical Society.
Citation Information
Shogo Sakai, John Deisz and Mark S. Gordon. "Theoretical Studtes of the Insertion Reactions of Atomic Carbon and Silicon into Methane and Silane" Journal of Physical Chemistry Vol. 93 Iss. 5 (1989)
Available at: http://works.bepress.com/mark_gordon/77/