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.
A new atomic valence is defined named δi^z. On the basis of the δi^z, a novel molecular connectivity index ^mYz,（ m = 0, 1） is constructed. Its formulas of zero, first order topological index are ^0Yz=∑（δi^z）^0.5;^1Yz=∑（δi^z·δi^z）^0.5 respectively. For 13 inorganic hydrides ^0Yz or ^1Yz achieves its unique expression.The one variable related coeffieient and two variable related index between ^0Yz,^1Yzand pKα1 of inorganic hydrides different is 0.993 6 and 0.995 2.The related index of three variable linear regression equation with ^0Yz,^1Yz and Mr（relative molecular weight） as independent variable is 0.995 7.
出处
《分子科学学报》
CAS
CSCD
2007年第6期416-419,共4页
Journal of Molecular Science
基金
西北农林科技大学科研专项基金资助项目(08080240)
