过渡金属M (M=Cu, Ag, Au)对X…Cl (X = F, Cl, Br)卤键相互作用强度的影响

doi:10.3866/PKU.WHXB201203261

Abstract

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

ZHAO Qiang, FENG Da-Cheng. Influence of Transition Metal M (M=Cu, Ag, Au) on the Strength of Halogen Bonding Interaction X…Cl (X=F, Cl, Br)[J].Acta Phys. -Chim. Sin., 2012, 28(06): 1361-1367.

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

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