摘要
用理论计算导出的分子表面静电势参数Π和σ2tot对一系列溶剂的五种极性指标ETN、π 、Py、SPP和S’进行了相关分析 ,与Catalan的理论热力学分析结果进行了比较。结果显示 :S’是一个适用性很好的溶剂极性参数 ,而质子性溶剂的ETN 值、芳香化合物和多卤代化合物的π 值和SPP值则存在着一定的非极性因素。
ab intio calculations for a group of 59 solvent molecules have been performed at HF/6-31G* level, linear correlation of five polarity scales E T N, π *, Py, SPP and S’ of these solvents to electrostatic potential quantities calculated on molecular surface, Π and σ tot 2, have been established by using multiple regression. Comparisons have also been made between present analyses and those ones derived from correlation the polarity scales to the theoretical thermodynamic results. It follows that S’ should be a good global solvent polarity scale, E T N is not appropriate to be used to describe the polarity of protic solvents, while π * and SPP are not good polarity descriptors for the aromatic and polychlorinated solvents.
基金
国家自然科学基金!资助项目 ( 2 96330 2 0 )&&
