烷烃临界参数的定量构效关系研究  

Quantitative Structure-property Relationships for Critical Parameters of Alkane Series

作　　者：聂长明[1] 戴益民[1] 文松年[1] 李忠海[2] 

机构地区：[1]南华大学化学化工学院,衡阳421001 [2]中南林学院生命科学与技术学院,长沙410004

出　　处：《武汉理工大学学报》2005年第8期1-4,共4页Journal of Wuhan University of Technology

基　　金：湖南省自然科学基金(03JJY3024);湖南省教育科学基金重点课题(JY02A045);衡阳市科技发展计划(200415)

摘　　要：定义了分子中原子的平衡电负性并用原子的平衡电负性对分子图进行着色,在距离矩阵的基础上结合分子中各原子的支化度构建一种新的拓扑指数ND1、ND2、ND3,它对分子结构实现唯一性表征具有优良的结构选择性,并与烷烃临界温度、临界压力和临界体积相关联,相关系数分别为0.99860、.9980、0.9966,预测结果令人满意。A novel topological index ND1, ND2, ND3 based on distance matrix and branching degree of atoms in a molecule was proposed by defining equilibrium electronegativity of atoms in the molecules and giving color to atoms in molecular graph with equilibrium electronegativity, which appears uniquely to the molecular structures and has excellent structural selectivity. Topological indexes ND1、ND2、 ND3 were affected by critical temperature, critical pressure and critical volume. Correlation coefficients of the multiple regressions were 0. 998 6.0. 998 0.0. 996 6, respectively. The calculated values of the three critical properties of alkane series were in excellent results of the experimental values.

关 键 词：烷烃 原子的平衡电负性 拓扑指数 临界参数 定量构效关系 

分 类 号：O658[理学—分析化学]