摘要
用碳原子取代醇中的氧，构造出极性很小、结构和原化合物相似的分子。定义原子特征值fi=1+∑hij，并在邻接矩阵的基础上，建立该化合物的连接性指数^mG，^mG=∑(fi·fj·fk……)^0.5，其中，^0G=∑(fj)^0.5,^1G=∑(fi·fj)^0.5。^mG对脂肪醇异构体具有很强的区分能力，且^0G与醇的－lgSw,lgKow均有良好的相关性，复相关系数均在0．99以上。^0G具有物理意义明确，计算简单等优点。
Replacing the oxygen atom of alcohol with carbon atom, a kind of molecule with little polarity was formed, whose structure is same as the original compound. Based on the adjacent matrix, the connection index mG was set up: mG =Σ(fi·fj·fk……)0.5.0G,1G among mG is defined as:0G = 2 (fi)0.5, 1G =Σ(fifj)0.5. Not only had 0G the good discrimination between the isomeric alcohol, but 0G was highly correlated with -1gSw, lgKow (R > 0.99). It has been demonstrate that 0 G is clear in physical meaning and easy to compute.
出处
《环境化学》
CAS
CSCD
北大核心
2000年第6期538-543,共6页
Environmental Chemistry
