| C6H6…H2X(X=O、S、Se)复合物中XH…π键的从头计算法研究 |
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| 引用本文： | 王新利.C6H6…H2X(X=O、S、Se)复合物中XH…π键的从头计算法研究[J].泰山学院学报,2005,27(6):80-83. |
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| 作者姓名： | 王新利 |
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| 作者单位： | 泰山学院,化学系,山东,泰安,271021 |
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| 摘 要： | 在MP2/6-311++G**基组水平下对苯水体系,苯硫化氢体系和苯硒化氢体系可能存在的结构进行了全自由度能量梯度优化,找到了三个能量极小的π氢键结构BW,BS和BSe,它们的结合能分别是-10.25kJ/mol,-9.12kJ/mol,-9.83kJ/mol.通过电荷分析发现了电荷的流向从苯环流向给体的小分子.
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| 关 键 词： | 分子间相互作用 π氢键 电荷转移 |
| 文章编号： | 1672-2590(2005)06-0080-04 |
| 修稿时间： | 2005年10月20 |
Ab initio study of XH…π(X = O, S, and Se) interractions involving benzene |
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| WANG Xin- Li.Ab initio study of XH…π(X = O, S, and Se) interractions involving benzene[J].Journal of Taishan University,2005,27(6):80-83. |
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| Authors: | WANG Xin- Li |
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| Abstract: | The intennolecular of the the weak hydrogen-bonded complex ofC6H6-H2X(X = 0,S, and Se) was optimized using the second-order Moller-Plesset perturbation theory (MP2) at 6-311+ +G** lever. Three equilibrium structures ( BW, BS, and BSe) was found. The binding energy of BW, BS, and BSe is - 10.25kJ/mol, - 9.12kJ/mol, - 9.83kJ/mol. The intermolecular electron charges transforming from the benzene to the H2X was found by NBO analysis. |
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