金属卤化物拓扑指数与理化性质的相关性

Correlations Between the Topological Index and the Physico-chemical Properties for Metal Halides

在Randic分子价连接性拓扑指数的基础上 ,构建了无机分子的连接性指数 (mT ,其具有优异的结构选择性 ,其中 0 ,1阶指数0 T、1T与碱金属卤化物的晶格能、碱土金属卤化物的晶格能和卤化锡的化学位移呈高度的线性相关性 ,1阶指数的幂函数 (1T)与碱金属卤化物的F心能带、熔点和磁化率呈高度的相关性 ,拟合回归方程的相关性基本优于已报道的研究结果 ,预测结果与文献数据基本吻合 .

On the basis of the topological index of Randic molecular connection,the topological index of inorganic molecular connection( nT) with excellent structural discrimination is established,in which the zero order index 0T and the first order index 1T are highly linearly correlated with the lattice energy of alkali metal halides,the lattice energy of alkaline-earth metal halides,and the shift values of Sn halides.The power function of the first order index ( 1T) c is highly correlated with the F energy bands,melting points and the magnetic susceptibility of alkali metal halides.The correlations from the regression equation of fit are mostly more satisfactory than the reported ones,and the predicted results are basically in agreement with the existing documentation.