拓扑指数~mE及其对无机物理化性质的预测

为了预测无机物的一些理化性质,修改了Randic拓扑指数的点价值δi,构建了价电子轨道能量拓扑指 数mE.用其0、1阶指数0E、1E与无机氢化物的pKa1值、20种碱金属卤化物的晶格能U、生成焓△rHm、水化能 △rGmθ、核间距R0相关联,拟合的回归方程的相关系(指)数分别为0.9944(0.9958)、0.9967(0.9971)、0.9816 (0.9816)、0.9791(0.9795)、0.995 3(0.995 3),满足优级或良级标准.预测取得了较好的结果.

Topological Index mE and Physicochemical Properties of Inorganic Compounds

The point value δi of Randic topological index was modified and topological index mE of valence electron orbit energy was thereby formed for predicting physicochemical properties of inorganic compounds. Utilizing their zero and first order index correlating to pKa1 of inorganic hydrides, lattice energy, enthalpy of formation, hydrated energy and nuclear distance, several regression equations were suggested. Their related coefficient (index) is 0.994 4(0.995 8),0.996 7(0.997 1), 0.981 6(0.981 6), 0.979 1(0.979 5)and 0.995 3 (0.995 3), respectively, which showed that the results meet the good and excellent standards.