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有机化学
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有机化学 ›› 2002, Vol. 22 ›› Issue (11): 884-888. 上一篇    下一篇

研究论文

键连接性指数的建构及其在有机体系中的应用研究

杨锋;王振东;孙杰;罗明道;屈松生   

  1. 武汉科技学院环境与化学工程系,武汉(430073);武汉大学化学与分子科学学 院,武汉(430072)
  • 发布日期:2002-11-25

Research on the construction of bond connectivity topological index and its application to organic compounds

Yang Feng;Wang Zhendong;Sun Jie;Luo Mingdao;Qu Songsheng   

  1. Department of Environment & Chemical Engineering, Wuhan Institute of Science & Technology,Wuhan(430073);School of Chemistry & Molecular Science, Wuhan University,Wuhan(430072)
  • Published:2002-11-25

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352

被引次数

7 | 2

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+△I/R·[（ Z1-h1)m2/n1+(Z2-h2)m1/n2]，分子键连接性指数S为∑i=1^m√Si或∑i=1^m1/√ 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；△I 为成键原子的电负性差(△I≥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，均取得比较满意的结果。

关键词: 有机体系, 化学键, 相关性

The bond connectivity topological index S_i based on chemical bonds is defined and the molecular index S is formed by S_i according to the properties of the top atoms and their bonds on the study. To band A-B, S_i = (1 + ΔI)/R·[((Z_1 - h_1)m_2)/n_1 + ((Z_2 - h_2)m_1)/n_2], S = ∑ from i=1 to m of (S_i)~(1/2) or ∑ from i=1 to m of 1/(S_i)~(1/2) etc. I stands for electronegativity of A or B, ΔI ≥ 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. S_i can be applied in not only saturated hydrocarbons but also unsaturated hydrocarbons and organic systems which contain some heteroatoms. By calculating S_i and S, this paper studies standard formative enthalpies of saturated hydrocarbons, as well as CH_mX_n (X = F, Cl, Br, I; m + n = 1～4), distribution coefficients of halogeno- benzene, some unsturated hydrocarbons and the compounds including oxygen. All the correlation coefficients are larger than 0.96.

Key words: organic system, CHEMICAL BONDS, CORRELATIONS

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