Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (12): 1526-1531.doi: 10.3866/PKU.WHXB20061218

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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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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