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

研究成果: Article同行評審

31 引文 斯高帕斯(Scopus)

摘要

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.

原文English
頁(從 - 到)6566-6573
頁數8
期刊Journal of Chemical Physics
120
發行號14
DOIs
出版狀態Published - 8 四月 2004

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