摘要
本文对Randic分子连接性拓扑指数 mX的核心概念“点价”δi 进行修改 ,构建了电负性连接性拓扑指数 mD .用mD的 0、1阶指数分别与 2 0种碱金属卤化物的晶格能U、ΔrHm、离子水化能ΔrGθm 、5 1种金属离子水合热ΔrHθh 进行关联 ,拟合成若干个线性方程 .相关系 (指 )数均大于 0 95 ,最好的为 0 9973 ,满足优级或良级标准 .结构选择性达到唯一性表征 ,预测取得了较好的结果 .
Point valence” δ i ,which is the fundamental concept of the Randic molecular connective topological index mX ,was revised,and a new topological index of electronegativity connection, mD ,was set up.Several linear equations were suggested utilizing the respective links of 0 D and 1 D with the lattice energy and ionic hydrated energy of 20 kinds of alkali halide,as well as the hydration heat of 51 kinds of metal ion.The relation coefficients were larger than 0.95 and the best one could be 0.997?3.The structural selectivity got the only expression and the expectations were satisfied.
出处
《首都师范大学学报（自然科学版）》
2003年第1期41-44,27,共5页
Journal of Capital Normal University：Natural Science Edition
