Theoretical study on the mechanism of chloroacetyl chloride decomposition
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- 作者：Ya Li ; Huiqing Yang ; Linyu Jin ; Wen-Peng Wu ; wenpengwu@126.com" class="auth_mail" title="E-mail the corresponding author ; Dagang Yang ; yangdagang@henu.edu.cn" class="auth_mail" title="E-mail the corresponding author
- 关键词：Theoretical study ; CH2ClCOCl ; Unimolecular dissociation
- 刊名：Computational and Theoretical Chemistry
- 出版年：2016
- 出版时间：15 June 2016
- 年：2016
- 卷：1086
- 期：Complete
- 页码：52-57
- 全文大小：1410 K
文摘
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The mechanism of CH2ClCOCl is studied at the BMC-CCSD//BMK/6-311+G(d, p) level.
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Eight pathways are located to search for more favorable pathways.
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The most favorable products are CHClCO and HCl.