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Citation: ZHAO Ying, ZENG Yan-Li, SUN Zheng, ZHENG Shi-Jun, MENG Ling-Peng. Topological Analysis of Electron Density on the Halogen-Bond between H2CO and Dihalogen Molecules[J]. Acta Physico-Chimica Sinica, ;2008, 24(03): 502-506. doi: 10.3866/PKU.WHXB20080327 shu

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

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 Date: 15 October 2007
Available Online: 15 January 2008

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.
- Halogen-bond; Topological analysis of electronic density; MP2; Dihalogen molecules
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