Mechanism of reaction CH3COCl with HNO: A theoretical study
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- 作者：Ya Li ; Ci Chen ; Wen-Peng Wu ; wuwp@henu.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Li Wang ; chemwangl@henu.edu.cn" class="auth_mail" title="E-mail the corresponding author
- 关键词：Theoretical study ; CH3COCl ; + ; HNO reaction ; Potential energy surface ; Mechanism
- 刊名：Computational and Theoretical Chemistry
- 出版年：2016
- 出版时间：15 November 2016
- 年：2016
- 卷：1096
- 期：Complete
- 页码：40-44
- 全文大小：1376 K
文摘
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The mechanism of CH3COCl + HNO is studied at the BMC-CCSD//BMK/6-311+G(d,p) level.
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Twenty-five pathways are located to search for more favorable pathways.
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The most favorable products are CH3CONO and HCl.