Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (15): 1449-1455. Previous Articles     Next Articles

Original Articles

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)
  • 收稿日期:2004-08-04 修回日期:2005-04-30 出版日期:2005-08-15 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 Online:2005-08-15 Published:2010-12-10
  • Contact: NIE Chang-Ming

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: PaND1bND2cND3d 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