【摘要】 定义一种新原子点价izδ,在izδ的基础上建构新的分子连接性指数mYz,其0阶指数0Yz、1阶指数1Yz的计算公式分别为:0Yz=∑(izδ)0.5;1Yz=∑(ziδ.izδ)0.5.0Yz,1Yz对13种无机氢化物呈现惟一性表征,0Yz,1Yz与无机氢化物pKa1值的一元相关系数和二元相关指数分别为0.993 6和0.995 2.以0Yz,1Yz,和相对分子质量Mr为自变量的三元线性回归方程的相关指数为0.995 7,对无机氢化物pKa1的预测结果十分令人满意.更多还原

【Abstract】 A new atomic valence is defined named δzi.On the basis of the δzi,a novel molecular connectivity index m Yz(m=0,1) is constructed.Its formulas of zero,first order topological index are 0 Yz=∑(δzi)0.5,1Yz=∑(δzi·δzi)0.5 respectively.For 13 inorganic hydrides 0 Yz or 1 Yz achieves its unique expression.The one variable related coefficient and two variable related index between 0 Yz,1Yz and pKa1 of inorganic hydrides different is 0.993 6 and 0.995 2.The related index of three variable linear regression equation with 0 Yz,1Yzand Mr(relative molecular weight) as independent variable is 0.995 7.更多还原