摘要
根据电离能的变化规律 ,发展了一种根据分子结构计算链烃及其衍生物 (包括烷烃、烯烃、炔烃、脂肪醚、脂肪醇、脂肪醛、脂肪酮、脂肪酸、脂肪胺、脂肪酯、硫醇、硫醚、卤代烃等化合物 )第一电离能的方法———基团贡献法 .对181种化合物的计算结果表明 ,电离能计算值与实验值的一致性令人满意 ,平均绝对误差 0 .1eV ,平均相对误差 1.2 2 % .
A modified group contribution method was developed which can be used to estimate the first ionization potential of acyclic hydrocarbons and their derivatives from molecular structure.The calculated results show that estimated ionization potentials were in good agreement with the experimental data,the mean absolute and relative deviations for 181 compounds were 0.12eV and 1.22% respectively.
出处
《黔东南民族师专学报》
2001年第3期14-17,共4页
Journal of Southeast Guizhou National Teachers College
关键词
脂肪醇
脂肪醛
脂肪酮
脂肪酸
脂肪酯
电离能
计算方法
基团贡献法
衍生物
分子结构
acyclic hydrocarbon
aliphatic alcohol
aliphatic aldehyde
aliphatic ketone
aliphatic acid
aliphatic ester
ionization potential
