Citation: Song Wei-Ping, Fu Xiao-Yuan, He Shao-Ren. Theoretical Studies on the Mechanism of Chloro-carboxylic Acids Gas-phase Elimination Process[J]. Acta Physico-Chimica Sinica, 1997, 13(10): 908-915. doi: 10.3866/PKU.WHXB19971009
氯代酸气相热消除反应的理论研究
English
Theoretical Studies on the Mechanism of Chloro-carboxylic Acids Gas-phase Elimination Process
3-chloropropionic acid and 2-chlorobutyric acid elimination processes have been studied by semi-empirical MO theory AMI method. The calculated results are consistent with the experimental reports and can be summed up as the following two points: (1) 3-chloropropionic acid gas-phase elimination is a parallel pyrolytic process and occurs via a concerted process with a four-membered cyclic transition state or via a two-step process with a six-membered and a four-membered cyclic transition states. The former is easier to proceed. (2) 2-chlorobutyric acid elimination proceeds in terms of a four-membered cyclic transition state or a five-membered transition state. The former is a concerted process. The five-centred transition state forms an intermediate and eliminate CO further. It is more favored than the four-centered transition state in a dehydrochlorination process.
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