改进了有价连接性指数及其应用实例——δ_i^-和δ~v在结构/性质相关中的比较研究

The Improred Valence Connectivity Topological Index and Its Application δ - i Comparison with δ v in QSAR/QSPR of Three Systems *

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 connection index δ v is not suitable for the inorganic compounds which have complicated oxidation state (for example,Si +,Si 2+ ,Si 3+ ,Si 4+ ) and the organic compounds which include many sorts of heteroatoms such as F,Cl,Br,I,O,S,etc.,in order to enlarge the field of δ v ,on the basis of δ v ,we defined the valence connection index δ - i by introducing the main quantum number,the number of valence electrons to the atom under study.The improved molecular topological index 1X - was defined by means of δ - i .The X - 0 of SiX n(n =1￣4,X=F,Cl,Br,I),the 1X - of Cl m Si(OR) n ( m+n =4) and halogeno-benzene were calculated.The linear relations of X - 0 and the Δ f H m of SI X n, 1X - and the GC retention index ( RI ) of Cl m Si(OR) n , 1X - and the solubility S and the distribution coefficient P (octanol/water) of halogeno-benzene are good,their correlation coeficients R are 0 9928,0 97,0 9694,0 9929,respectively.The results are much better than those of the topological indicex X v 0 and X v which are formed by δ v (the correlation coefficients are 0 8862,0 70,0 9131,0 9387,correspondingly).