Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (03): 502-506.doi: 10.3866/PKU.WHXB20080327

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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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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