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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A DFT Study on the C-H Bond Dissociation Enthalpies of Haloalkanes: Correlation between the Bond Dissociation Enthalpies and Activation Energies for Hydrogen Abstraction
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A DFT Study on the C-H Bond Dissociation Enthalpies of Haloalkanes: Correlation between the Bond Dissociation Enthalpies and Activation Energies for Hydrogen Abstraction

机译：DFT研究卤代烷烃的C-H键解离焓：键解离焓与提取氢的活化能之间的相关性

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摘要

The C-H bond dissociation enthalpies of halomethanes were computed from the results of density functional theory (DFT) calculations at the B3LYP level with various basis sets, such as 6-311 G(d,p) and 6-311 ++ G-(3df,2p). Reasonably accurate C-H bond dissociation enthalpies were obtained even at the B3LYP/6-311G-(d,p) level when ROB3LYP method was used for radicals. Applying the same procedure, the C-H bond dissociation enthalpies for a series of haloethanes were also calculated. Good correlation has been observed between the activation energies for the hydrogen abstraction from haloalkanes by OH radical and the corresponding C-H bond dissociation enthalpy values.
机译：卤甲烷的CH键解离焓是根据B3LYP级别上的密度泛函理论（DFT）计算的结果计算出来的，其中包含各种基础集，例如6-311 G（d，p）和6-311 ++ G-（3df ，2p）。当使用ROB3LYP方法作为基团时，即使在B3LYP / 6-311G-（d，p）水平下，也可以获得合理准确的C-H键解离焓。使用相同的程序，还计算了一系列卤代乙烷的C-H键解离焓。已观察到通过OH基团从卤代烷烃中提取氢的活化能与相应的C-H键解离焓值之间具有良好的相关性。

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