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Type: Journal article
Title: Reaction pathways of singlet silylene and singlet germylene with water, methanol, ethanol, dimethyl ether, and trifluoromethanol: An ab initio molecular orbital study
Author: Heaven, M.
Metha, G.
Buntine, M.
Citation: Journal of Physical Chemistry A, 2001; 105(7):1185-1196
Publisher: Amer Chemical Soc
Issue Date: 2001
ISSN: 1089-5639
Statement of
Michael W. Heaven, Gregory F. Metha, and Mark. A. Buntine
Abstract: Ab initio molecular orbital calculations have been performed to explore the reaction potential energy surfaces of singlet silylene and germylene with water, methanol, ethanol, dimethyl ether, and trifluoromethanol. We have identified two new reaction channels on each reaction surface, except for reactions involving dimethyl ether. The previously unreported reaction channels involve H₂ elimination following the initial formation of an association complex. For reactions involving singlet silylene and water, a simple activated complex theory (ACT) analysis predicts that these newly identified reaction channels are equally likely to be accessed as the previously identified 1,2 hydrogen atom shift channels. For reactions involving singlet germylene and water, a similar ACT analysis predicts that the H₂-elimination channels will occur in preference to the 1,2 hydrogen shift. Indeed, the room-temperature rate constants for H₂ elimination from the germanium complex are predicted to be approximately 5 orders of magnitude greater than for the H atom migration channel.
Description: © 2001 American Chemical Society
RMID: 0020010327
DOI: 10.1021/jp002873l
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Appears in Collections:Chemistry publications
Environment Institute publications

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