间位和对位取代苯甲酸的酸性和电子结构之间的定量关系

CORRELATION BETWEEN THE ACIDITY AND ELECTRONIC STRUCTURE FOR META-AND PARA-SUBSTITUTED BENZOIC ACIDS

本文用ＭＮＤＯ方法对间位和对位取代苯甲酸的酸性进行了量子化学计算研究．给出了气相酸度Ａ＿０、溶液酸度ｐＫａ分别与ＭＮＤＯ参数之间各自的线性关系，并对Ａ＿０，ｐＫａ与这些参数之间的线性关系进行了讨论．

Study on the quantum chemical calculations for the acidity of meta-and para-substituted benzoic acids was performed by means of the MNDO method. The respective linearcorrelation,which exists respectively between the gas-phase acidity A_0,aqueous acidity pKaand MNDO parameter:was given. Morever,in this pa-per the above mentioned linear correlations are discussed.