物理化学学报 >> 2008, Vol. 24 >> Issue (03): 502-506.doi: 10.3866/PKU.WHXB20080327

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H2CO与双卤分子间卤键的电子密度分析

赵影; 曾艳丽; 孙政; 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:2007-10-15 修回日期:2007-12-03 发布日期:2008-03-10
  • 通讯作者: 孟令鹏 E-mail:menglp@mail.hebtu.edu.cn

Topological Analysis of Electron Density on the Halogen-Bond between H2CO and Dihalogen Molecules

ZHAO Ying; ZENG Yan-Li; SUN Zheng; ZHENG Shi-Jun; MENG Ling-Peng   

  1. Institute of Computational Quantum Chemistry, College of Chemistry and Material Sciences, Hebei Normal University, Shijiazhuang 050016, P. R. China; College of Science, Agricultural University of Hebei, Baoding 071001, Hebei Province, P. R. China
  • Received:2007-10-15 Revised:2007-12-03 Published:2008-03-10
  • Contact: MENG Ling-Peng E-mail:menglp@mail.hebtu.edu.cn

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摘要： 运用B3LYP和MP2方法在6-311++G(d,p)基组水平上, 对H2CO-XY(XY=F2、Cl2、Br2、ClF、BrF、BrCl)卤键体系进行构型全优化, 得到了O…X—Y型卤键复合物. 结果表明, MP2/6-311++G(d,p)计算结果与实验值较吻合. 并在MP2水平下计算了分子间的相互作用能, 用完全均衡校正CP(counterpoise procedure)方法对基函数重叠误差(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电子密度拓扑性质进行了分析研究.

关键词: 卤键, 电子密度拓扑分析, MP2, 双卤分子

Abstract: Theoretical studies on the halogen-bond in complexes of H2CO and dihalogen molecules (F2, Cl2, Br2, ClF, BrF, BrCl) were carried out at the levels of B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p). O…X—Y type halogen-bonded complexes were obtained. The calculated results indicated that MP2/6-311++G(d,p) was the better method for the titled systems. 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 using the MP2 method. The topological properties of the bonds were investigated by the topological analysis of electronic density.

Key words: Halogen-bond, Topological analysis of electronic density, MP2, Dihalogen molecules