Ab Initio Calculation on Molecule Interaction Between Benzene Halide with Water

Chem. J. Chinese Universities ›› 1998, Vol. 19 ›› Issue (10): 1674.

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Ab Initio Calculation on Molecule Interaction Between Benzene Halide with Water

ZHAO Bao-Zhong, CHU Bei, SU Zhong-Min, WANG Rong-Shun

Department of Chemistry, Chemical Institute of Functional Material, Northeast Normal University, Changchun, 130024

Received:1997-09-28 Online:1998-10-24 Published:1998-10-24

Abstract

Abstract: The molecule interactions of benzene halide with water were investigated with the ab initio calculation. The results show that the interaction of different atoms in benzene halide with water is not the same, and that the interaction of the hydrogen in benzene halide with water is bigger than that of the carbon atom bonding with halogen. The change of halogen atom has a key effect on the interactions of other atoms in benzene halide with water.

Key words: Benzene halide, Water, Molecule interaction, Ab initio

CLC Number:

O641

TrendMD:

ZHAO Bao-Zhong, CHU Bei, SU Zhong-Min, WANG Rong-Shun . Ab Initio Calculation on Molecule Interaction Between Benzene Halide with Water[J]. Chem. J. Chinese Universities, 1998, 19(10): 1674.

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Ab Initio Calculation on Molecule Interaction Between Benzene Halide with Water

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