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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (15): 1449-1455. 上一篇    下一篇

研究论文

烷烃加和型性质的拓扑同系递变规律研究

聂长明*1 2，戴益民1，文松年1，李忠海2，周丛艺1，彭国文1   

  1. (1南华大学化学化工学院 衡阳 421001)
    (2 中南林学院生命科学与技术学院 长沙 410004)
  • 投稿日期:2004-08-04 修回日期:2005-04-30 发布日期:2010-12-10
  • 通讯作者: 聂长明

Topological Homologous Regularity for Additive Property of Alkanes

NIE Chang-Ming*1,2, DAI Yi-Min1, WEN Song-Nian1, LI Zhong-Hai2, ZHOU Cong-Yi1, PENG Guo-Wen1   

  1. (1 School of Chemistry and Chemical Engineering, Nanhua University, Hengyang 421001)
    (2 School of Life Science and Technology, Central South Forestry University, Changsha 410004)
  • Received:2004-08-04 Revised:2005-04-30 Published:2010-12-10
  • Contact: NIE Chang-Ming

PDF

1272

被引次数

60

用分子中原子的平衡电负性对分子图进行着色, 在距离矩阵的基础上结合分子中各原子的支化度构建一组拓扑指数ND, 它对分子结构实现唯一性表征, 具有优良的结构选择性, 用ND指数对链烷烃的加和型性质及同系递变规律进行研究, 结果表明烷烃加和型性质P可用下式来定量描述: P＝aND1＋bND2＋cND3＋d, 其中a, b, c, d为常数. 用该式对85种链烷烃的标准生成焓ΔfHөm, 标准熵ΔfSөm, 标准生成吉布斯自由能ΔfGөm及67种链烷烃的摩尔体积Vm, 摩尔折射度Rm进行预测, 预测值与实验值吻合良好.

关键词: 链烷烃, 原子平衡电负性, 拓扑指数(ND), 加和型性质, 同系递变规律

A group of topological index ND data based on distance matrix and branch vertex of atoms in a molecule was put forward by colouring atoms in the molecular graph with equilibrium electronegativity, which appears unique to the molecular structures and has excellent structural selectivity. The results show that the additive property P of alkanes could be described as follows: P＝aND1＋bND2＋cND3＋d by study on the additive property of alkanes and their homologous regularity using topological index ND, where a, b, c and d are conferred as constants. The calculated values conform very much to the experimental ones of gas enthalpy (ΔfHөm), entropy (ΔfSөm), Gibbs energy (ΔfGөm) of 85 alkanes and molar volume (Vm), molar refraction (Rm) of 67 alkanes from literatures using the formula above.

Key words: alkane, atomic equilibrium electronegativity, topological index ND, additive property, homologous regularity