摘要
在分子图的邻接矩阵基础上提出了一个新的连接性指数 mX ,该指数易于计算 ,对饱和烷烃有较高的结构区分能力 .mX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 99以上 ,属于良好模型 ,能较好地反映化合物的结构特征 .
A novel connectivity index mX based on the adjacency matrix was derived in this paper. The index was very easy to calculate and also had good discrimination between isomeric alkanes. Properties, such as the standard enthalpies of formation,the standard entropies,the standard free energies of formation and the boiling point of 85 alkanes are correlated with mX ,with most of the correlation coefficients being over 0 99.The results demonstrate that the property of compounds can be described by the molecular connectivity index mX .
出处
《深圳大学学报（理工版）》
EI
CAS
2002年第1期83-89,共7页
Journal of Shenzhen University(Science and Engineering)
