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Article
Thermal Decomposition Processes for Sllanol
Journal of Physical Chemistry (1990)
  • Mark S. Gordon
  • Lisa A. Pederson
Abstract

Six alternative decomposition modes of silanol are examined with ab initio electronic structure theory. Geometries determined at the MP2/6-31 G( d,p) level of computation and single-point energetics obtained with MP4/MC-311 G{d,p) wave functions predict that the I, 1- and I ,2-eliminations of molecular hydrogen are both thermodynamically and kinetically competitive, with all other processes requiring at least 10 kcaljmol more energy to occur. At the highest level of theory, silanone is predicted to be 2.7 kcaljmollower in energy than hydroxysilylene.

Disciplines
Publication Date
July, 1990
Publisher Statement
Reprinted (adapted) with permission from Journal of Physical Chemistry 94 (1990): 5527, doi:10.1021/j100377a022. Copyright 1990 American Chemical Society.
Citation Information
Mark S. Gordon and Lisa A. Pederson. "Thermal Decomposition Processes for Sllanol" Journal of Physical Chemistry Vol. 94 Iss. 14 (1990)
Available at: http://works.bepress.com/mark_gordon/92/