引用本文:
Wen Lin FENG, Jie Hao CHEN, Yan WANG. The oretical Study on the Pyrolysis Mechanism and Kinetics of 3-Hydroxy-3-Methyl-2-Butanone[J]. Chinese Chemical Letters,
1998, 9(11): 1007-1008.
Citation: Wen Lin FENG, Jie Hao CHEN, Yan WANG. The oretical Study on the Pyrolysis Mechanism and Kinetics of 3-Hydroxy-3-Methyl-2-Butanone[J]. Chinese Chemical Letters, 1998, 9(11): 1007-1008.
Citation: Wen Lin FENG, Jie Hao CHEN, Yan WANG. The oretical Study on the Pyrolysis Mechanism and Kinetics of 3-Hydroxy-3-Methyl-2-Butanone[J]. Chinese Chemical Letters, 1998, 9(11): 1007-1008.
The oretical Study on the Pyrolysis Mechanism and Kinetics of 3-Hydroxy-3-Methyl-2-Butanone
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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关键词:
- Kinetics
- / mechanism
- / theoretical study
- / rate constants
English
The oretical Study on the Pyrolysis Mechanism and Kinetics of 3-Hydroxy-3-Methyl-2-Butanone
Abstract:
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.
-
Key words:
- Kinetics
- / mechanism
- / theoretical study
- / rate constants
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