Density functional theory study on homolytic bond dissociation enthalpies of carbon-fluorine bond

被引：0

作者：

Wang Hua-Jing ^{[1
]}

Fu Yao ^{[1
]}

Liu Lei ^{[1
]}

Guo Qing-Xiang ^{[1
]}

机构：

[1] Univ Sci & Technol China, Dept Chem, Hefei 230026, Peoples R China

来源：

ACTA CHIMICA SINICA | 2007年 / 65卷 / 18期

关键词：

density functional theory; bond dissociation enthalpy; heterocycle; fluorochlorohydrocarbon;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Six density functional methods (B3LYP, B3P86, B3PW91, PBE1PBE, MPW1B95, MPW1K) were employed to calculate C-F homolytic bond dissociation enthalpies (BDEs) of 15 fluorine containing organic compounds. Theoretical BDEs were compared with the available experimental values to confirm the suitability of these methods. It was found that B3P86 method has a comparable reliable performance. The BDEs of fluorine containing heterocycles and fluorochlorohydrocarbons were computed by carefully benchmarked method. In addition, the alpha-substituent effect and Hammett relationship were discussed.

引用

页码：2039 / 2045

页数：7

共 36 条

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