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烷烃加和型性质的拓扑同系递变规律研究
引用本文:聂长明,戴益民,文松年,李忠海,周丛艺,彭国文.烷烃加和型性质的拓扑同系递变规律研究[J].化学学报,2005,63(15):1449-1455.
作者姓名:聂长明  戴益民  文松年  李忠海  周丛艺  彭国文
作者单位:1. 南华大学化学化工学院,衡阳,421001;中南林学院生命科学与技术学院,长沙,410004
2. 南华大学化学化工学院,衡阳,421001
3. 中南林学院生命科学与技术学院,长沙,410004
基金项目:湖南省自然科学基金(No.03JJY3024)、湖南省教育厅重点课题(No.JY02A045)资助项目.
摘    要: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: PaND1bND2cND3d, 其中a, b, c, d为常数. 用该式对85种链烷烃的标准生成焓ΔfH?m, 标准熵ΔfS?m, 标准生成吉布斯自由能ΔfG?m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
收稿时间:August 4,2004
修稿时间:August 4,2004

Topological Homologous Regularity for Additive Property of Alkanes
NIE Chang-ming,DAI Yi-Min,WEN Song-nian,LI Zhong-hai,ZHOU Cong-Yi,PENG Guo-Wen.Topological Homologous Regularity for Additive Property of Alkanes[J].Acta Chimica Sinica,2005,63(15):1449-1455.
Authors:NIE Chang-ming  DAI Yi-Min  WEN Song-nian  LI Zhong-hai  ZHOU Cong-Yi  PENG Guo-Wen
Institution:(School of Chemistry and Chemical Engineering, Nanhua University, Hengyang 421001)( School ofLife Science and Technology, Central South Forestry University, Changsha 410004)
Abstract: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 (ΔfH?m), entropy (ΔfS?m), Gibbs energy (ΔfG?m) of 85 alkanes and molar volume (Vm), molar refraction (Rm) of 67 alkanes from literatures using the formula above.
Keywords:alkane  atomic equilibrium electronegativity  topological index ND  additive property  homologous regularity
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