论文部分内容阅读
对价连接性值δv实行了改造,重新定义了价连性值δ-i,认为分子中某一原子的特征数值δ-i与某原子的价电子数、成键电子数、价电子层的最高主量子数有关。对于碳氢体系,顶点的连接度、δv、δ-i具有相同的数值。对于含杂原子体系,δ-i具有更大的适用范围,给出两个例子论证之。同时,δv、δ-i具有相似的定义形式,所以由δv构成的各级价连接性指数mXvt的方法可以完全移植过程,由δ-i构成的拓扑指数记为mX-i。作为检验,用1X-研究了36种卤代苯的水溶解度和辛醇/水分配系数,结果1X-比1Xv有显著改善。
The valence connectivity value δv has been modified to redefine the valence value δ-i. It is considered that the characteristic value δ-i of a certain atom in a molecule is related to the valence number, the number of bonding electrons, the highest valence electron layer The main quantum number related. For the hydrocarbon system, vertex connectivity, δv, δ-i have the same value. For heteroatom-containing systems, δ-i has a larger range of applicability, giving two examples to prove. At the same time, δv and δ-i have similar definitions. Therefore, the method of mxvt at various levels consisting of δv can be completely transplanted. The topological index composed of δ-i is denoted as mX-i. As a test, the water solubility and the octanol / water partition coefficient of 36 kinds of halogenated benzenes were studied by 1X-1. As a result, 1X-1Xv was significantly improved.