Correlation Analysis of the Structures and pKa Values of Carboxylic Acids

Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (8): 1489.

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Correlation Analysis of the Structures and pK_a Values of Carboxylic Acids

QI Yu-Hua, XU Lu

State Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China

Received:2001-09-03 Online:2002-08-24 Published:2002-08-24

Abstract

Abstract: The quantum chemical descriptors were used for QSPRstudy of the structures of carboxylic acids and their pK_a values. The algorithm of "Leaps and Bounds" regression was performed for selection of the variables. The CoMFAmethod was carried out for 3D-QSPR. As the introduction of the charge of oxygen atom (Q₂), the results obtained by CoMFAwere improved greatly.

Key words: Quantum chemical descriptors, CoMFA method, Carboxylic acid compounds, pK_a value, Chemometrics

CLC Number:

O657

TrendMD:

QI Yu-Hua, XU Lu . Correlation Analysis of the Structures and pK_a Values of Carboxylic Acids[J]. Chem. J. Chinese Universities, 2002, 23(8): 1489.

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Correlation Analysis of the Structures and pK_a Values of Carboxylic Acids

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