Theoretical Study on the Pyrolysis Mechanism and Kinetics of 3-Hydroxy-3-Methyl-2-Butanone

被引：0
|
作者：
Wen Lin FENG
Jie Hao CHEN
Yan WANG (Department of chemistry
机构：
来源：
Chinese Chemical Letters | 1998年 / 11期
关键词：
Kinetics; mechanism; theoretical study; rate constants;
D O I：
暂无
中图分类号：
O643 [化学动力学、催化作用];
学科分类号：
070304 ; 081704 ;
摘要：
The mechanism and kinetics for the decomposition of 3-hydroxy-3-methyl-2-butanone have been studied by using the ab initio RHF/3-21G method. The calculated activation barrier of the reaction is 249.6kJ/mol which is in reasonable agreement with the experimental data (222.2±3kJ/mol). The calculated results show that the decomposition is a concerted process with hydrogen transferring and bond breaking via a five-membered cyclic transition state. The thermal rate constants of the decomposition are obtained by calculating microcanonical probability fluxes through transition state1.
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页数：2
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