The theoretical study of the gas phase decomposition  of fluorochloromethanol and its isomers

Acta Chimica Sinica ›› 2001, Vol. 59 ›› Issue (4): 502-507. Previous Articles Next Articles

Original Articles

氟氯甲醇及其异构体的气相离解反应研究

王少坤;候华;张庆竹;孔春燕;王宝山;顾月姝

山东大学化学与环境科学学院;德州师范专科学校化学系

发布日期:2001-04-15

The theoretical study of the gas phase decomposition of fluorochloromethanol and its isomers

Wang Shaokun;Hou Hua;Zhang Qingzhu;Kong Chunyan;Wang Baoshan;Gu Yueshu

Published:2001-04-15

Abstract

A series of key stationary points of potential energy surface (PES) for the CH2ClFO system has been calculated at G3(MP2) level. The calculations reveal three intermediaries, fourteen transition states and twenty product channels. With the stationary points, gas phase decomposition mechanism of CHClFOH is discussed. The four-center 1,2 HX(X=F, Cl) elimination mechanism is dominant reacion channel for CHClFOH. But OCl and OF bond scissions might be competitive in the case of its two isomers.

Key words: ISOMER, DISSOCIATION, REACTION MECHANISM

CLC Number:

O621

Cite this article

Wang Shaokun;Hou Hua;Zhang Qingzhu;Kong Chunyan;Wang Baoshan;Gu Yueshu. The theoretical study of the gas phase decomposition of fluorochloromethanol and its isomers[J]. Acta Chimica Sinica, 2001, 59(4): 502-507.

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氟氯甲醇及其异构体的气相离解反应研究

The theoretical study of the gas phase decomposition of fluorochloromethanol and its isomers

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