Abstract: A parameter of revised bond intensity (S_j) is defined,which reflects chemical bond specificity of edge i.According to the number of chemical bonds bordering with edge i and their S_j, edge valence is defined.On the basis of adjacency matric and edge valence (f_i), a novel connectivity index (^mF) is developed. Among ^mF, ¹F shows good structural selectivity for alkanes, alkenes, alkynes, dienes, aliphatic aldehydes and alkanones. The ⁰F, ¹F and N (the number of terminal groups)have good correlativity for boiling point(T_b) of 163 chain hydrocarbons and 72 aldehydes and alkanones.Furthermore, the robustness of the models are verified with the Jackknifed method. All these results show that the connectivity index (^mF) of edge valence is an important parameter in QSPR/QSAR studies.

摘要： 由成键原子的轨道电负性χ_p定义键校正参数S_j,S_j反映了边j的不同成键情况.根据直接与边i相邻的化学键的数目及其键校正参数S_j,定义了边i的边价f_i.基于邻接矩阵与边价(f_i)定义边价连接性指数(^mF),其中的⁰F、¹F及端基数(N)与163种链烃(烷烃、单烯烃、双烯烃及炔烃等)、72种脂肪族醛酮的沸点(T_b)关联,得到良好的数学模型.模型经Jackknife法检验具有总体稳健性.可以预示,该指数将在定量构效关系研究中成为重要参数.