一种新的自相关拓扑指数及其互补指数应用于不饱和链烃物理性质的QSPR研究  

An new colouring number autocorrelation topological index and its complementart index on the QSPR of the physical properties of unsaturated chain hydrocarbon

作　　者：陈艳[1] 

机构地区：[1]徐州教育学院化学系,江苏徐州221006

出　　处：《分子科学学报》2006年第4期267-270,共4页Journal of Molecular Science

基　　金：徐州市科技情报研究计划资助项目(20058217);徐州教育学院院长基金研究资助项目(200506HX02)

摘　　要：依据系统命名法的编号原则及不饱和链烃的结构特证,建立了原子的染色序数(ti),并在邻矩阵基础上由ti构建原子染色序数自相关指数(mR)及互补指数mR′,其中0R1、R、互补指数0R′1、R′,C原子个数(N)与炔烃的沸点、烯烃的热力学性质(标准生成焓、标准熵、标准熵和标准生成自由能)有良好的相关性,相关系数分别为0.999 2,0.999 4,0.999 4和0.994 1.该模型用于预测不饱和链烃的物理性质,计算简便,结果准确.On basis of the numbered rule of IUPAC and the structure characteristics of unsaturated chain hydrocarbon, a colouring number（ti）is given, and on the basis of adjacency matrix, an new autocorrelation topological index（mR）and its complementart inex ^mR′ are constructed from ti. Among them ^0R, ^1R,^0R′,^1R′ and Nare highly correlated with the boliing point of 35 alkynes and the thermodynamic properties of 50 alkenes, the bivariate correlation coefficients are O. 997 2,0. 999 4,0. 999 4 and 0. 9941 resperively. This model provides a effective and simply method to forecast the physical properties of unsaturated chain hydrocarbon.

关 键 词：染色序数 自相关拓扑指数 互补指数 烯烃 炔烃 QSPR 

分 类 号：O641[理学—物理化学]