Chem. J. Chinese Universities ›› 1991, Vol. 12 ›› Issue (9): 1259.

• Articles • Previous Articles     Next Articles

A Quantum Chemistry Study on the Influence of Hydrogen Bond on the Acidity of Salicylic Acid

Su Zhong-min, Huang Zong-hao, He Yue-hua, Gao Feng   

  1. Department of Chemistry, Northeast Normal University, Changchun, 130024
  • Received:1990-01-06 Online:1991-09-24 Published:1991-09-24

Abstract: The influence of intramolecular hydrogen bond and solvent water on the ionic dissociation of salicylic acid was studied by quantum chemistry CNDO/2 method. As a result of this study, we have drawn the total energy curve of the acid dissociating process and the figure of the mechanism of hydrogen migration. By discussing the charge distribution and analyzing the computing results with the energy decomposition method, we have explained the influence of hydrogen bond on the acidity of salicylic acid at the molecule and electron level.

Key words: Salicylic acid, Dissociation Constant, Hydrogen bond, CNDO/2 method

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