Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (08): 2286-2291.doi: 10.3866/PKU.WHXB20100811

• QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY • Previous Articles     Next Articles

Inverse Hydrogen Bond between Silicane and AB-Type

LIU Hong, CHEN Yan-Qin, YANG Yu-Qiong   

  1. Department of Chemistry, Bijie University, Bijie 551700, Guizhou Province, P. R. China
  • Received:2010-01-25 Revised:2010-04-21 Published:2010-07-23
  • Contact: LIU Hong E-mail:hliu315@126.com
  • Supported by:

    The project was supported by the Natural Science Foudation of Guizhou Education Department, China (2008075), and Science Foundation of Bijie University, China (20082006).

Abstract:

Intermolecular complexes of silicane with AB-type interhalogen compounds (ClF, BrF, IF, ICl, IBr, BrCl) were examined using ab initio calculations performed at the second-order MΦller-Plesset perturbation approximation with the 6-311++G(3d,3p) basis set. Frequency calculations were also run using the same level of theory. Inverse hydrogen bonds were formed in the complexes of silicane with AB-type interhalogen compounds as determined by the geometrical criteria and the natural bond orbital (NBO) net charge transfer number as well as the molecular graphs. The calculated binding energies of the complexes using MP2/6-311++G(3d,3p) methods and corrected by the basis-set superposition error (BSSE) were -5.113 to -9.468 kJ·mol-1. Decomposition of the interaction energies was carried out using symmetry adapted perturbation theory (SAPT). The results indicate that the contribution of the induction energy to the total attractive energy ranges from 55.0% to 72.2%, which are the primary contribution to the total attractive energy. The contribution of electrostatic energy and dispersion energy to the total attractive energy are less than 25.0%.

Key words: Inverse hydrogen bond, Symmetry adapted perturbation theory, Silicane, Interhalogen compound

MSC2000: 

  • O641