| 分子中C—C键离解能的密度泛函研究 |
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| 引用本文： | 张瑞州,;李小红,;张现周. 分子中C—C键离解能的密度泛函研究[J]. 新乡学院学报(自然科学版), 2008, 0(4): 37-41 |
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| 作者姓名： | 张瑞州, 李小红, 张现周 |
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| 作者单位： | [1]河南科技大学理学院,河南洛阳471003; [2]河南师范大学物理与信息工程学院,河南新乡453007 |
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| 基金项目： | 国家自然科学基金（项目编号：10774039） |
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| 摘 要： | 利用密度泛函理论（B3LYP．B3PW91，B3P86），使用6-31G^＊和6-311G^＊基组计算了18个分子中的C—C键离解能。通过比较计算值和实验结果．发现B3P86／6—311G^＊方法能给出与实验相符合的结果，而B3LYP和B3PW91方法则不能给出满意的C—C键离解能。另外，研究发现C—C键的键长与其键离解能呈线性关系，利用此关系预言了7个分子的C—C键离解能＋得到的结果与实验结果符合较好。
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| 关 键 词： | 密度泛函理论 键离解能 几何优化 C—C键 |
Density Functional Calculations of Bond Dissociation Energies of the C--C Bond in Some Molecules |
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| Affiliation: | ZHANG Rui-zhou, LI Xiao-hong, ZHANG Xian-zhou(1. College of Science, Henan University of Science and Technology, Luoyang 471003, China; 2. College of Physics and Information Engineering, Henan Normal University,Xinxiang 453007, China ) |
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| Abstract: | Bond dissociation energies （BDE） of the carbon-carbon bond for 18 molecules are calculated using the three hybrid density functional theory （B3LYP, 133PW91, B3P86） methods with 6-31G^＊ and 6-311G^＊ basis sets. By comparing the computed energies and experimental results, it is found that the B3P86 method with 6-311G^＊ basis set is able to give the best agreement with experimental BDE data for the molecules studied, while the B3LYP and B3PW91 methods are unable to predict satisfactory BDE results. Moreover it is found that bond lengths of the carbon-carbon bonds correlate linearly with the bond dissociation energies. The resulting relationship is used to predict the C-C bond dissociation energies for seven molecules, which are best agreement with the experimental BDE data. |
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| Keywords: | density functional theory BDE Geometry optimization C -C bond |
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