| 乙烯、乙炔与双卤分子间π型卤键的电子密度拓扑研究 |
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| 引用本文： | 赵影,曾艳丽,张雪英,郑世钧,孟令鹏.乙烯、乙炔与双卤分子间π型卤键的电子密度拓扑研究[J].物理化学学报,2006,22(12):1526-1531. |
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| 作者姓名： | 赵影 曾艳丽 张雪英 郑世钧 孟令鹏 |
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| 作者单位： | (Institute of Computational Quantum Chemistry, College of Chemistry and Materials Science, Hebei Normal University, Shijiazhuang 050016, P. R. China; College of Science, Agricultural University of Hebei, Baoding 071001, P. R. China) |
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| 基金项目： | 国家自然科学基金;河北省自然科学基金 |
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| 摘 要： | 运用DFT和MP2(full)在6-311++G(d, p)和aug-cc-pvdz基组水平上, 对一系列简单的分子间π型卤键体系C2H4(C2H2)-XY(XY= F2、Cl2、Br2、ClF、BrF、BrCl) 进行构型全优化, 得到了T型卤键复合物. 结果表明MP2(full)/ 6-311++G(d, p)计算结果与实验结果较吻合. 并在MP2水平上计算了分子间的相互作用能, 用标准Counterpoise procedure (CP)方法对基函数迭加误差(BSSE)进行了校正. 利用电子密度拓扑分析方法对卤键复合物的拓扑性质进行了分析研究.
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| 关 键 词： | π型卤键 电子密度拓扑分析 MP2 双卤分子 |
| 收稿时间： | 2006-06-29 |
| 修稿时间： | 2006-06-292006-08-18 |
Topological Studies of Electron Density on the π-type Halogen-bond between Acetylene, Ethylene and Dihalogen Molecules |
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| ZHAO Ying,ZENG Yan-Li,ZHANG Xue-Ying,ZHENG Shi-Jun,MENG Ling-Peng.Topological Studies of Electron Density on the π-type Halogen-bond between Acetylene, Ethylene and Dihalogen Molecules[J].Acta Physico-Chimica Sinica,2006,22(12):1526-1531. |
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| Authors: | ZHAO Ying ZENG Yan-Li ZHANG Xue-Ying ZHENG Shi-Jun MENG Ling-Peng |
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| Institution: | (Institute of Computational Quantum Chemistry, College of Chemistry and Materials Science, Hebei Normal University, Shijiazhuang 050016, P. R. China; College of Science, Agricultural University of Hebei, Baoding 071001, P. R. China) |
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| Abstract: | The full geometry optimizations for the π-type halogen-bond systems, C2H4(C2H2)-XY(XY=F2, Cl2, Br2, ClF, BrF, BrCl) were carried out using MP2 and DFT at 6-311++G(d, p) and aug-cc-pvdz levels. T-shaped halogen-bonded complexes were obtained. The calculated results indicated that MP2(full)/6-311++G(d, p) was the better method. After the corrections of ZPE and BSSE (basis set superposition error) by the counterpoise method, the interaction energies of the halogen-bonded complexes were calculated at the MP2 level. The topological properties were investigated by the topological analysis of electron density. |
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| Keywords: | MP2 |
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