Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (06): 1361-1367.doi: 10.3866/PKU.WHXB201203261

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Influence of Transition Metal M (M=Cu, Ag, Au) on the Strength of Halogen Bonding Interaction X…Cl (X=F, Cl, Br)

ZHAO Qiang1, FENG Da-Cheng2   

  1. 1. Department of Chemical Engineering, Zibo Vocational Institute, Zibo 255314, Shandong Province, P. R. China;
    2. Institute of Theoretical Chemistry, Shandong University, Jinan 250100, P. R. China
  • Received:2012-01-28 Revised:2012-03-23 Published:2012-05-17
  • Contact: ZHAO Qiang E-mail:qzhaochem@yahoo.cn

Abstract: Intermolecular complexes of MCH2X…ClF (M=Cu, Ag, Au; X = F, Cl, Br) and CH3X…ClF were investigated using by quantum chemistry method. Only one stable structure containing a halogen bond was obtained for the CH3X…ClF complexes. For the MCH2X…ClF complexes, as well as the halogen-bonded complex, another optimized structure containing both a halogen bond and M…Cl interaction was determined. The stability of the MCH2X…ClF complexes was greater than that of the CH3X…ClF complexes. Substitution with M improves the stability of the resulting complex with the order Ag>Cu>Au. The most negative molecular electrostatic potential of X in MCH2X and CH3X was calculated, and the decrease of this value is the main reason for the enhanced stability of these complexes. The characteristics of these complexes were also studied by natural bond orbital and atoms in molecules methods. The second-order perturbation energy and topological properties of the saddle points were calculated and the results were consistent with the interaction energy.

Key words: Halogen bond, Transition metal, Enhancing effect, Stability

MSC2000: 

  • O641