拓扑指数^mG及其应用  

The topological index ^mG and its application

作　　者：徐士友[1] 张忠平[1] 宋明友[1] 薛建跃[1] 

机构地区：[1]巢湖学院化学系,安徽巢湖238000

出　　处：《中国科学技术大学学报》2006年第9期1015-1020,共6页JUSTC

基　　金：安徽省教育厅自然科学基金(2003kj277)资助

摘　　要：构建了拓扑指数mG.用mG的0,1阶指数分别与20种碱金属卤化物的晶格能U1、生成焓ΔfHm、离子水化能ΔhGθm、气态碱金属卤化物核间距R0、20种碱土金属卤化物的晶格能U2、51种金属离子水合热ΔhHhθ和80种离子标准生成热ΔfHθm关联,所获得的0,1阶指数的拟合回归方程的相关系数(复相关系数)分别为0.996 4(0.997 6),0.980 2(0.987 3),0.977 9(0.984 7),0.997 0(0.997 0),0.987 9(0.991 8),0.992 2和0.979 8.预测取得了较好的结果.The topological index ^mG was proposed. Its 0-order index and 1-order index were related, respectively, with lattice energy,enthalpy of formation,ion hydrated energy of 20 kinds of alkali halides, internuclear distance bond length of gaseous alkali halides, lattice energy of 20 kinds of alkali-earth metal halides,51 kinds of ion hydrated heat, and 80 kinds of ion standard heat of formation, then some regression equations were suggested. The related coefficients （multiple correlation coefficients） of the obtained equations are 0. 996 4（0. 997 6）, 0. 980 2 （0. 987 3）, 0. 977 9（0. 984 7）, 0. 997 0（0. 997 0）, 0. 987 9 （0. 991 8）, 0. 992 2 and 0. 979 8,respectively, proving that the effectiveness of the index.

关 键 词：电负性 拓扑指数 晶格能 生成焓 离子水化能 离子水合热 离子标准生成热 

分 类 号：O611.3[理学—无机化学]