物理化学学报 >> 2006, Vol. 22 >> Issue (12): 1526-1531.doi: 10.3866/PKU.WHXB20061218

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乙烯、乙炔与双卤分子间π型卤键的电子密度拓扑研究

赵影;曾艳丽;张雪英;郑世钧;孟令鹏   

  1. (河北师范大学化学与材料科学学院, 计算量子化学研究所, 石家庄 050016; 河北农业大学理学院, 河北 保定 071001)
  • 收稿日期:2006-06-29 修回日期:2006-08-18 发布日期:2006-12-06
  • 通讯作者: 孟令鹏 E-mail:menglp@mail.hebtu.edu.cn

Topological Studies of Electron Density on the π-type Halogen-bond between Acetylene, Ethylene and Dihalogen Molecules

ZHAO Ying;ZENG Yan-Li;ZHANG Xue-Ying;ZHENG Shi-Jun;MENG Ling-Peng   

  1. (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)
  • Received:2006-06-29 Revised:2006-08-18 Published:2006-12-06
  • Contact: MENG Ling-Peng E-mail:menglp@mail.hebtu.edu.cn

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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.

关键词: π型卤键, 电子密度拓扑分析, MP2, 双卤分子

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.

Key words: π-type halogen-bond, Topological analysis of electron density, MP2, Dihalogen molecules