羧酸类化合物的结构和萃取性能的相关性

Correlation Analysis of the Structures and pK_a Values of Carboxylic Acids

应用量子化学参数研究羧酸类化合物的结构与其萃取性能的相关性 ,并将二维结构参数应用到三维构效关系研究中 ,从而有效地改善了 Co MFA法的结果 ,用 p Ka值来表征羧酸类化合物的萃取性能 .

The quantum chemical descriptors were used for QSPR study of the structures of carboxylic acids and their p K a 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 (Q 2), the results obtained by CoMFA were improved greatly.