SIOC English
有机化学
高级检索

有机化学 ›› 2002, Vol. 22 ›› Issue (3): 206-211. 上一篇    下一篇

研究论文

用原子序数连接性指数研究烷基衍生物的标准生成焓

冯长君;陈艳;李呜建   

  1. 徐州师范大学化学系.徐州(221009);徐州教育学院化学系.
  • 发布日期:2002-03-25

Research on the standard enthalpies of formation of alkyl derivatives based on molecular connectivity index of atomic ordinal number

Feng Changjun;Chen Yan;Li Wujian   

  1. Xuzhou Teachers Coll, Dept Chem.Xuzhou(221009);Xuzhou.
  • Published:2002-03-25

PDF

606

被引次数

59 | 9

通过对杂原子染色给出每个非氢原子的序数(fi)，它对分子中非氢原子实现唯一性表征。基于邻接矩阵和fi建立新的连接性指数(m^F),其中1^F对烷烃及其衍生物具有良好的结构选择性，拟合42种烷基衍生物的标准生成焓(△fH^θm)1^F的直线与曲线方程为:-△fHθ^m=-131.98+101.761^7,γ=0.9884,-△fHθ^m-=-24355+27.371^F^1.75.γ=0.9956.相关性明显优于文献报道-的研究结果(其γ为0.2930)。

关键词: 原子序数, 连接性指数, 染色系数, 烷基, 生成焓, 定量构效关系

Atomic ordinalnumber (fi), which is coloured for non-carbon atom in molecular topological graph, appears solity for every non-hydrogen atom in molecule. A novel connectivity index (m^F) basedon the adjacency matric and fi is proposed in this paper. 1^F among m^F has excellent selectivity for alkanes and its derivatives. Satisfactory linear and curve equations between 1^F and - △fHθ^m of 42 alkyl derivatives (such as F, Cl, Br, I, OH, NH2, and SH) are developed as follows: - △fHθ^m=-131.98+101.761^7, γ=0.9884; - △fHθ^m - =- 24355+27.371^F^1.75. γ=0.9956. Their correlativities are all even more ideal than that in the reported literature which γ is equal to 0.2930.

Key words: ALKYL, ENTHALPY OF FORMATION, QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP

中图分类号: