关于计算基团电荷分数值的一种新方法  

A New Method to Calculate Group Partial Charge of in Organic Molecules

作　　者：罗北平[1] 雷厉军[1] 邹琼华[1] 曾鸽鸣[1] 李志良[1] 

机构地区：[1]湖南大学化学化工学院

出　　处：《化工时刊》2001年第3期24-27,共4页Chemical Industry Times

基　　金：国家教委及机械部跨世纪学科带头人优秀人才基金

摘　　要：根据电负性均衡原理提出了有机分子中基团电荷分数值的计算方法,对于烷烃中氢的平均电荷值与沸点的定量关系;基团电荷值与烷烃电偶极距;电荷值与脂肪醇和胺的气相酸碱性顺序;电荷值与烯烃亲电加成反应方向和羧酸衍生物亲核取代反应活性等问题进行了分别讨论。Based on Sanderson s principle of eleetronegtivity balance, a novel technique was comprehensively proposed for calculation of position partial charge of group in organic molecules. Some quantitative relationships were established to describe boiling point and dipolar moment of alkanes, gas - phase acidity and/of basicity of aliphatic alkanols and amines, and as well, electrophilic and neuclophilic substitution activities for alkenes and carboxyl acids.

关 键 词：有机分子 电负性均衡 基团电荷值 烷烃沸点 烷烃电偶极距 气相酸碱性 亲电加成方向 亲核取代活性 

分 类 号：O641[理学—物理化学]