摘要
以分子图的邻接矩阵,距离矩阵为基础,构建了新的拓扑指数Zw.它不仅对链烷烃具有良好的结构选择性,而且结合分子密堆积信息指数P3、分子支化度参量P2与40种链烷烃的部分物理化学性质相关联,结果表明Zw具有良好的结构选择性和性质相关性.
In this paper,a novel topological index Zw based on the adjacency matrix D is derived.The index has good discrimination between isomeric alkanes,P3 and P2,and is highly correlated with the selected physicochemical properties of alkanes.All properties are well modeled(r>0.99).The results show that Zw is an excellent topological index with high correlation property and good structural selectivity.
出处
《西南民族大学学报（自然科学版）》
CAS
2006年第5期912-915,共4页
Journal of Southwest Minzu University(Natural Science Edition)
关键词
拓扑指数
链烷烃
QSPR模
topological index
alkane
correlativity
QSPR
