摘要
以化学键为基础建构了键连接性指数及分子键连接性指数 ,该指数同时考虑顶点原子的化学特征及键的性质 .对于任意化学键 ,键连接性指数Si=1+ΔIR · (Z1 -h1 )m2n1+(Z2 -h2 )m1 n2,分子键连接性指数S为 ∑mi=1Si 或∑mi=11 Si ,其中 ,Z1 ,Z2 为化学键键连原子的价电子数 ;n1 ,n2 成键原子的价层最高主量子数 ;m1 ,m2 为成键原子的氧化数 ;h1 ,h2 为与成键原子相连的氢原子个数 ;ΔI为成键原子的电负性差 (ΔI≥ 0 ) ;R为化学键的相对键长 .与以顶点为基础的价连接性指数不同 ,该指数不仅能方便而有效地应用于饱和碳氢体系亦能有效地应用于含多重键的不饱和体系及含杂原子的有机体系 .研究了饱和碳氢体系标准生成焓 ,不饱和碳氢体系和酮、醚、酯体系在水中的溶解度和辛醇 水分配系数 ,卤代甲烷体系的标准生成焓 ,卤代苯体系辛醇 水分配系数 。
The bond connectivity topological index Si based on chemical bonds is defined and the molecular index S is formed by Si according to the properties of the top atoms and their bonds on the study. To bond A-B, S-i = (R)/(1 + DeltaI) . [(n1)/((Z1-h1)m2) + (n2)/((Z2-h2)m1)], S = Sigma(i = 1)(m) rootS(i) or Sigma(i = 1)(m) 1/ rootS(i) etc. I stands for electronegativity of A or B, DeltaI greater than or equal to 0; Z(1) and Z(2) are the number of valence electrons of A or B; n(1) and n(2) are the numbers of highest main quantum of A or B; h(1) and h(2) are the numbers of hydrogens which are connected with A or B; R is the bond length of A-B. Si can be applied in not only saturated hydrocarbons but also unsaturated hydrocarbons and organic systems which contain some heteroatoms. By calculating Si and S, this paper studies standard formative enthalpies of saturated hydrocarbons, as well as CHmXn (X = F, Cl, Br, I; m + n = 1 similar to 4), distribution coefficients of halogeno-benzene, some unsaturated hydrocarbons and the compounds including oxygen. All the correlation coefficients are larger than 0.96.
出处
《有机化学》
SCIE
CAS
CSCD
北大核心
2002年第11期884-888,共5页
Chinese Journal of Organic Chemistry
