| 取代氯苯化合物的C-Cl键离解能的密度泛函研究 |
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| 引用本文： | 李小红,牛芳.取代氯苯化合物的C-Cl键离解能的密度泛函研究[J].平原大学学报,2009(3). |
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| 作者姓名： | 李小红 牛芳 |
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| 作者单位： | 河南科技大学理学院;河南大学文理实验班学院; |
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| 基金项目： | 国家自然科学基金(10774039) |
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| 摘 要： | 利用密度泛函理论方法(B3LYP、B3PW91、B3P86),使用6-31G**和6-311G**基组计算了13个取代氯化苯化合物的键离解能。结果表明,使用的计算方法和基组对计算C-Cl键离解能影响很大,且B3P86/6-311G**方法是计算含C-Cl键的取代氯苯化合物键离解能的最可信的方法。进一步讨论了取代基效应对取代氯苯化合物C-Cl键离解能的影响,结果表明取代基效应对取代氯苯化合物C-Cl键离解能的影响非常小。
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| 关 键 词： | 密度泛函理论 键离解能 取代基效应 取代氯苯化合物 |
DFT Study of the C-Cl Bond Dissociation Enthalpies of Substituted Chlorobenzene Compounds |
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| LI Xiao-hong,NIU Fang.DFT Study of the C-Cl Bond Dissociation Enthalpies of Substituted Chlorobenzene Compounds[J].Journal of Pingyuan University,2009(3). |
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| Authors: | LI Xiao-hong NIU Fang |
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| Institution: | 1.College of Science;Henan University of Science and Technology;Luoyang 471003;China;2.College of Arts and Science Experiment Class;Henan University;Kaifeng 475001;China |
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| Abstract: | Density functional methods(B3LYP,B3PW91,B3P86) together with 6-31G** and 6-311G** basis sets are used to estimate the bond dissociation energies(BDEs) for 13 substituted chlorobenzene compounds.It is demonstrated that B3P86/6-311G** method is the best method for computing the reliable BDEs for substituted chlorobenzene compounds which contain the C-Cl bond.It is found that the C-Cl BDE depends strongly on the computational method and the basis sets used.Substituted effect on the C-Cl BDE of substituted chlo... |
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| Keywords: | density functional theory bond dissociation enthalpy substituent effect substituted chlorobenzene compounds |
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