Citation: Shao Kun WANG, Hua HOU, Qing Zhu ZHANG, Chun Yan KONG, Bao Shan WANG, Yue Shu Gu. Theoretical Study of the Thermal Decomposition of Chlorofluoromethanol (CHCIFOH)[J]. Chinese Chemical Letters, ;2000, 11(10): 891-892. shu

Theoretical Study of the Thermal Decomposition of Chlorofluoromethanol (CHCIFOH)

1.
School of Chemistry, Shandong University, Jinan 250100;
2.
Department of Chemistry, Dezhou Normal special school, Dezhou 253023

Received Date: 10 April 2000

A complete potential energy surface for the CHCIFOH system was calculated at the G3(MP2) level. The calculations reveal that the four-center 1.2-HX (X=F. CI) elimination mechanism rather than the bond scission mechanism dominate decomposition of CHCIFOH. The results are valuable to understand the atmospheric chemistry of HCFC-31.
- Chlorofluoromethanol,
- reaction mechanism,
- potential energy surface
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