Reaction Mechanism and Kinetics for the F+ CH2CO Reaction

Abstract

Abstract: G3(MP2) theory is used to study the F+CH₂COreaction. The calculations reveal a typical addition elimination mechanism for the title reaction. The reaction starts with Fand (CH₂CO) reacting with each other to form the activated intermediate (CH₂FCO)^*. This association reaction is found to be a barrierless process. CH₂FCO^* can undergo further decomposition and isomerization reactions leading to various possible products. COand CH₂Fare found to be the dominant products. RRKM-TST method is used to calculate the total and individual rate constants. The total rate constant shows a weak temperature dependence and a pressure independence.

Key words: Ab initio, Reaction mechanism, Kinetics, Ketene

CLC Number:

O641

TrendMD:

HOU Hua, WANG Shao-Kun, WANG Bao-Shan, GU Yue-Shu . Reaction Mechanism and Kinetics for the F+ CH₂CO Reaction[J]. Chem. J. Chinese Universities, 2002, 23(6): 1131.

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Reaction Mechanism and Kinetics for the F+ CH₂CO Reaction

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