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Theoretical Kinetic Study of Thermal Unimolecular Decomposition of Cyclic Alkyl Radicals

✍ Scribed by Sirjean, B.; Glaude, P. A.; Ruiz-Lopèz, M. F.; Fournet, R.


Book ID
127006326
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
734 KB
Volume
112
Category
Article
ISSN
1089-5639

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## Abstract The potential energy surface for the unimolecular decomposition of thiophenol (C~6~H~5~SH) 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 chan