Correlation Analysis of the Structures and pKa Values of Carboxylic Acids

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作者：
Qi, Yu-Hua [1 ]
Xu, Lu [1 ]
机构：
[1] State Key Lab. Rare Earth Chem. P., Changchun Inst. of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
来源：
Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities | 2002年 / 23卷 / 08期
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摘要：
The quantum-chemical descriptors were used for QSPR study of the structures of carboxylic acids and their pKa values. The algorithm of Leaps and Bounds regression was performed for selection of the variables. The CoMFA method was carried out for 3D-QSPR. As the introduction of the charge of oxygen atom (Q2), the results obtained by CoMFA were improved greatly.
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