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学科主题: 有机氟化学
题名: 全氟烷基磺酸酯C—O键断裂的同面SN2 反应
其他题名: Front-Side SN2 Reaction, CF3SO3CF2CF3+F-, Leading to the C—O Cleavage
作者: 郭丽 ; 虞忠衡 ; 朱仕正 ; 陈庆云
通讯作者: 虞忠衡
刊名: 化学学报
发表日期: 2005-01-01
卷: 63, 期:10, 页:897-902
收录类别: SCI
部门归属: 上海有机化学研究所元素有机化学研究室
英文摘要: The front-side SN2 reaction, CF3SO3CF2CF3+F-, leading to the C—O cleavage was studied using DFT. The reactant complex, transition state, product complex and products, including their vibration frequencies, were optimized and calculated at B3LYP/6-311G** level. The potential energy surface for the front-side SN2 reaction was investigated, showing that the front-side SN2 mechanism is possible. However, as shown by computation, the products are thermodynamically controlled, and the S—O cleavage is predominates over the C—O cleavage. As a result, it is difficult for the products resulting from the C—O cleavage to be detected experimentally. Meanwhile, the neighboring effect of the —CF3 group on the front-side SN2 mechanism was found.
语种: 中文
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/13612
Appears in Collections:中科院有机氟化学重点实验室_期刊论文

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Recommended Citation:
郭丽,虞忠衡,朱仕正,等. 全氟烷基磺酸酯C—O键断裂的同面SN2 反应[J]. 化学学报,2005,63(10):897-902.
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