Ab initio studies of alkyl radical reactions: Combination and disproportionation reactions of CH 3 with C 2 H 5 , and the decomposition of chemically activated C 3 H 8

R. S. Zhu, Z. F. Xu, Ming-Chang Lin*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

30 Scopus citations

Abstract

The kinetics and mechanisms for the combination and disproportionation of the CH 3 +C 2 H 5 reaction were investigated by high-level molecular orbital and variational RRKM calculations. It was found that below 600 K, the combination process was dominant and pressure independent under typical experimental conditions. The disproportionation process was shown for the first time to take place via a loose hydrogen-bonding precursor. The disproportionation and combination reactions, contrary to earlier thermomechanical arguments, occurred with entirely different transition states.

Original languageEnglish
Pages (from-to)6566-6573
Number of pages8
JournalJournal of Chemical Physics
Volume120
Issue number14
DOIs
StatePublished - 8 Apr 2004

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