拓扑指数<sup<m</sup<P在预测无机物理化性质中的应用

Topological Index <sup<m</sup<P and Its Application in the Prediction of Physico-Chemical Properties of Inorganic Compounds

  • 摘要: 受Randic分子连接性拓扑指数mX的启发,构建了拓扑指数mP.用mP的0和1阶指数分别与20种碱金属卤化物的生成焓ΔfH m、离子水化能ΔhG m、晶格能U1、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种金属离子水合焓ΔhH m关联,拟合的回归方程的相关系(指)数为m和80种离子标准生成焓ΔfH 0.9753(0.9834)、0.9761(0.9816)、0.9964(0.9986)、0.9967(0.9967)、0.9789(0.9890)、0.9901和0.9805,满足优级

     

    Abstract: Following the mode of the topological index ()<sup< </sup<mX used in Randic's molecular branching, the topological index ()<sup< </sup<mP is proposed. Indices ()<sup< </sup<mP 0 and 1 were fitted, respectively, with the heat of formation,ionic hydration energy, lattice energy ,internuclear distance bond length (gaseous state)of 20 kinds of alkali halides; with the lattice energy of 20 kinds of alkali-earth metal halides,with the ionic hydration heat of 51 kinds of metals, and with the ionic standard heat of formation of 80 kinds of ions. Some regression equations are suggested. Their corresponding coefficients (indices) differences are respectively 0.975 3(0.983 4)?0.976 1(0.981 6)?0.996 4(0.998 6)?0.996 7(0.996 7)?0.978 9(0.989 0)?0.990 1 and 0.980 5, meeting standards of good or excellent. Thus the prediction appears to be verified.

     

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