| Theoretical Study of the Thermal Decomposition of Chlorofluoromethanol (CHClFOH) |
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| 作者姓名： | Shao Kun WANG Hua HOU Qing Zhu ZHANG Chun Yan KONG Bao Shan WANG Yue Shu Gu |
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| 作者单位： | Shao Kun WANG，Hua HOU，Qing Zhu ZHANG，Chun Yan KONG Bao Shan WANG，Yue Shu Gu (School of Chemistry，Shandong University，Jinan 250100) (Department of Chemistry，Dezhou Normal special school，Dezhou 253023) |
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| 基金项目： | the doctoral program of higher education of China |
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| 摘 要： | Introduction Hydrochlorofluorocarbons (HCFCs) have been widely used as replacements of chlorofluorcarbons (CFCs). The insertion of O (1D) into the CH bond of HCFC forms the activated alcohol. It has been shown that these hot alcohols play an important role in the degradation mechanism of atmospheric compounds1.Chlorofluoromethanol (CHClFOH) appears in the reaction of O (1D) with CH2ClF (HCFC-31)2. Neither experimental nor theoretical study of this species was available to date. U…
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Theoretical Study of the Thermal Decomposition of Chlorofluoromethanol (CHClFOH) |
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| 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 (CHClFOH)[J].Chinese Chemical Letters,2000,11(10):891-892. |
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| Authors: | Shao Kun WANG Hua HOU Qing Zhu ZHANG Chun Yan KONG Bao Shan WANG Yue Shu Gu |
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| Abstract: | 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. |
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| Keywords: | Chlorofluoromethanol reaction mechanism potential energy surface |
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