摘要
基于中心原子的价电子数,最高主量子数,中心原子直接键连的氢原子数和非羟基氧原子数,建立了一种分子拓朴指数y.它与27种无机含氧酸酸pKa(1)的线性方程为:pKa(1)=12.7853-1.245y.结果表明,y具有良好的结构选择性和性质相关性,可用于预测其它无机含氧酸的酸性pKa(1)值.
Based on the valence electron and main quantum number of the outermost shell orbital in center atom, on hydroxy number and oxygen atomic number of inhydroxy in inorganic oxygen acid, one new molecular topological index (y) is developed for research on pKa(1) for 27 inorganic oxygen acids in the paper, with this the linear relationship between pKa(1) of inorganic oxygen acid and the molecular topological index (y) obtained, i.e. pKa(1) = 12.7853-1.2457y, r = -0.9788. It is concluded that the index has good structure selectivity and property relativity.
出处
《西南民族大学学报（自然科学版）》
CAS
2004年第2期152-153,共2页
Journal of Southwest Minzu University(Natural Science Edition)
