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Citation: ZHAO Ying, ZENG Yan-Li, ZHANG Xue-Ying, ZHENG Shi-Jun, MENG Ling-Peng. Topological Studies of Electron Density on the π-type Halogen-bond between Acetylene, Ethylene and Dihalogen Molecules[J]. Acta Physico-Chimica Sinica, ;2006, 22(12): 1526-1531. doi: 10.3866/PKU.WHXB20061218 shu

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

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 Date: 29 June 2006
Available Online: 6 December 2006

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.
- π-type halogen-bond;Topological analysis of electron density;MP2;Dihalogen molecules
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