Journal article
Theoretical study on the unimolecular decomposition of thiophenol
Journal of Computational Chemistry, Vol.32(12), pp.2708-2715
2011
Abstract
The potential energy surface for the unimolecular decomposition of thiophenol (C 6H 5SH) is mapped out at two theoretical levels; BB1K/GTlarge and QCISD(T)/6-311+G(2d,p)//MP2/6-31G(d,p). Calculated reaction rate constants at the high pressure limit indicate that the major initial channel is the formation of C 6H 6S at all temperatures. Above 1000 K, the contribution from direct fission of the Si-H bond becomes important. Other decomposition channels, including expulsion of H 2 and H 2S are of negligible importance. The formation of C 6H 6S is predicted to be strong-pressure dependent above 900 K. Further decomposition of C 6H 6S produces CS and C 5H 6. Overall, despite the significant difference in bond dissociation, i.e., 8-9 kcal/mol between the Si-H bond in thiophenol and the Oi-H bond in phenol, H migration at the ortho position in the two molecules represents the most accessible initial channel.
Details
- Title
- Theoretical study on the unimolecular decomposition of thiophenol
- Authors/Creators
- A.H. Al-Muhtaseb (Author/Creator)M. Altarawneh (Author/Creator)M.H. Almatarneh (Author/Creator)R.A. Poirier (Author/Creator)N.W. Assaf (Author/Creator)
- Publication Details
- Journal of Computational Chemistry, Vol.32(12), pp.2708-2715
- Publisher
- Wiley-Blackwell
- Identifiers
- 991005545359907891
- Copyright
- © 2011 Wiley Periodicals, Inc.
- Murdoch Affiliation
- Murdoch University
- Language
- English
- Resource Type
- Journal article
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- Collaboration types
- Domestic collaboration
- International collaboration
- Citation topics
- 2 Chemistry
- 2.15 Physical Chemistry
- 2.15.3 Quantum Chemistry
- Web Of Science research areas
- Chemistry, Multidisciplinary
- ESI research areas
- Chemistry