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Citation: QI Yu-Hua, XU Lu. Correlation Analysis of Structures and pK_a Values of Benzoic Acid Derivatives by Quantum-Chemical Descriptors and CoMFA method[J]. Chinese Journal of Applied Chemistry, ;2002, 19(11): 1054-1058. shu

Correlation Analysis of Structures and pK_a Values of Benzoic Acid Derivatives by Quantum-Chemical Descriptors and CoMFA method

QI Yu-Hua ,
XU Lu ^,

1.
Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022

Corresponding author: XU Lu,
Received Date: 15 March 2002
Available Online: 25 June 2002
Fund Project: 国家自然科学基金资助项目(20077026) (20077026)

The quantum-chemical descriptors were used on the study of structures of benzoic acid derivatives and their pK_a values, and the algorithms of multiple linear regression(MLR) and artificial neural network(ANN) were applied for 2D-QSPR. The comparative molecular field analysis(CoMFA) method was used for 3D-QSPR. Better results have been obtained. The influences of steric and electrostatic effects were discussed.
- quantum-chemical descriptor,
- artificial neural network,
- comparative molecular field analysis,
- benzoic acid derivative,
- pK_a value
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Correlation Analysis of Structures and pKa Values of Benzoic Acid Derivatives by Quantum-Chemical Descriptors and CoMFA method

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Correlation Analysis of Structures and pK_a Values of Benzoic Acid Derivatives by Quantum-Chemical Descriptors and CoMFA method