【摘要】 基于邻接矩阵和碳原子特征值 ti 建立新的连接性指数 m Q,其中 0 Q对链烷烃异构体具有很强的区分能力 .0 Q,N (烷烃中碳原子数 )与 85种链烷烃的标准生成焓、标准熵、标准生成自由能和沸点关联 ,相关系数多在 0 .998以上 ,属于良好模型 .与 Randic的 1χ比较 ,0 Q具有良好的结构选择性和性质相关性更多还原

【Abstract】 A novel connectivity index mQ based on the adjacency matrix and characteristic value ( t i ) of carbon atom is derived in this paper. 0Q among mQ are very easy to be calculated and have good discrimination between isomeric alkanes. The properties such as the standard enthalpies of formation, the standard entropies, the standard free energies of formation and boiling points of 85 alkanes are correlated with 0Q and the number ( N ) of carbon atoms, and most properties are well models ( R >0 998). It is concluded that the index bears good structure selectivity and property relativity compared with Randics 1 χ .更多还原