烷烃偏心因子和临界压缩因子的分子拓扑学研究  

Molecular topological study on eccentric factor and critical compressibility factor of alkane series

作　　者：聂长明[1] 戴益民[1] 文松年[1] 李忠海[2] 罗花芝 

机构地区：[1]南华大学化学化工学院,湖南衡阳421001 [2]中南林学院生命科学与技术学院,湖南长沙410004 [3]株洲市第一职业中专学校,湖南株洲412001

出　　处：《分子科学学报》2006年第1期47-53,共7页Journal of Molecular Science

基　　金：湖南省自然科学基金资助项目(03JJY3024);湖南省教育科学基金重点课题资助项目(JY02A045)

摘　　要：构建了一种新的拓扑指数ND,可对分子结构实现惟一性表征,具有优良的结构选择性.用ND指数对烷烃的偏心因子ω和临界压缩因子ZC进行研究,结果表明烷烃的偏心因子ω和临界压缩因子ZC可用下述二式来定量描述:ln(2.336 5ω)=0.008 288ND1+0.001 857ND2+0.000 551ND3+0.855 206;ln(ZC0.185)=0.021 496ND1+0.004 385ND2+0.001 235ND32.135 614,用上述二式分别对烷烃的偏心因子和临界压缩因子进行计算,计算值与实验值吻合良好.A new topological index ND is introduced in this paper, which appears uniquely to the molecular structures and has excellent structural selectivity. Relationship between eccentric factor, critical compressibility factor of alkane series and the three parameters ND1, ND2, ND3 are studied, respectively. The following two regression equations are obtained： In（2.3365-ω）=-0.008288ND1＋0.001857ND2＋0.000551ND3＋0.855206;In（Zc-0.185）=-0.021496ND1＋0.004385ND2＋0.001235ND3-2.135614, where ω, Zc are eccentric factor and critical compressibility factor of alkane series,respectively. Using these formulas, eccentric factors and critical compressibility factors of alkane series are calculated and the calculated values are in excellent agreement with the experimental values.

关 键 词：烷烃 原子的平衡电负性 拓扑指数 偏心因子 临界压缩因子 

分 类 号：O641[理学—物理化学]