摘要
受Randic分子连接性拓扑指数 mX的启发 ,构建了电负性拓扑指数 mF .用 mF的 0、1阶指数分别与 2 0种碱金属卤化物的晶格能U、生成焓ΔrHm、离子水化能ΔrGθm、5 1种金属离子水合热ΔrHθh 和 80种离子标准生成热ΔfHθm 进行关联 ,拟合的回归方程的相关系 (指 )数分别为 0 .995 4( 0 .995 4)、0 .983 5 ( 0 .9840 )、0 .9794( 0 .9795 )、0 .9948和 0 .9865 ,满足优级或良级标准 .结构选择性达到唯一性表征 。
Enlightened by the topological index mX of the Randic molecular connection, the author formed the topological index mF of electronegativity. Utilizing the zero and first order indexes of mF related with 20 kinds of alkali halide consisting of lattice energy, enthalpy of formation and hydrated energy, 51 kinds of ion hydrated heat and 80 kinds of ion standard heat of formation, the several regression equations were suggested. Their related coefficients (indexes) are 0.9954 (0.9954), 0.9835 (0.9840), 0.9794(0.9795), 0.9948 and 0.9865, which meet the good or excellent standards. The structure selectivity achieves its only expression. Hence the calculation gains satisfactory results.
关键词
电负性
拓扑指数
相关性
晶格能
生成焓
离子水化能
离子水合热
离子标准生成热
Electronegativity, Topological index, Correlativity, Lattice energy, Enthalpy of formation, Ion hydrated energy, Hydrated heat, Ion standard heat of formation
