Unimolecular isomerization/decomposition of cyclopentadienyl and related bimolecular reverse process:ab initio MO/statistical theory study
✍ Scribed by Moskaleva, L. V.; Lin, M. C.
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 316 KB
- Volume
- 21
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
The cyclopentadienyl radical decomposition has been studied in detail by high-level correlation MO methods combined with multichannel RRKM rate constant calculations. The product channels of the reaction were examined by calculating their pressure-dependent branching rate constants. The overall reaction rate has been shown to be controlled by the first transition state corresponding to 1,2-hydrogen atom migration. Also, the reverse bimolecular reactions (C 3 H 3 + C 2 H 2 → products) have been included in the study. We provide a summary of pressure dependent rate constant expressions for the 1000-3000 K temperature range that may be useful for kinetic modeling of relevant combustion systems.