Theoretical Study of the Thermal Decomposition of Chlorofluoromethanol (CHClFOH)

作     者：Shao Kun WANG Hua HOU Qing Zhu ZHANG Chun Yan KONG Bao Shan WANG Yue Shu Gu 

作者机构：School of ChemistryShandong UniversityJinan 250100 Department of ChemistryDezhou Normal special schoolDezhou 253023 

出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)

年 卷 期：2000年第11卷第10期

页      面：891-892页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：the doctoral program of higher education of China 

主　　题：chlorofluoromethanol reaction mechanism potential energy surface 

摘      要：A complete potential energy surface for the CHClFOH system was calculated at the G3(MP2) level. The calculations reveal that the four-center 1,2-HX (X = F, Cl) elimination mechanism rather than the bond scission mechanism dominate decomposition of CHClFOH. The results are valuable to understand the atmospheric chemistry of HCFC-31.