拓扑指数^mF及其对无机物理化性质的预测

Topological Index ()~mF of Inorganic Compounds and Prediction of Physico-chemical Properties

受Randic分子连接性拓扑指数的启发,该文构建了价电子平均吸引能拓扑指数mF.用其0,1阶指数0F、1F与p区无机氢化物的pKa1值、20种碱金属卤化物的晶格能U、生成焓ΔrHm、水化能ΔrGθm和核间距R0关联,拟合的回归方程的相关系(指)数分别为0.9958(0.9960)、0.9966(0.9986)、0.9763(0.9840)、0.9766(0.9815)和0.9969(0.9969),满足优级或良级标准,预测取得了较好的结果.

Based on the topological index ()~ mX of the Randic molecular connection, the author proposes in this paper the topological index ()~ mF by introducing average attractive energy of valence electron. (Using) their zero and first-order indices, some regression equations of pKa_1 of inorganic hydrides are set up, consisting of lattice energy, enthalpy of formation, hydrated energy, and internuclear distance bond length of 20 kinds of alkali halides. Their relative coefficient (index) differences are 0.995 8 ((0.996 0)), 0.996 6 (0.998 6), 0.976 3 (0.984 0), 0.976 6 (0.981 5) and 0.996 9 (0.996 9), (respectively,) meeting the standards of 'good' or 'excellent'.