物理化学学报 >> 2004, Vol. 20 >> Issue (11): 1369-1371.doi: 10.3866/PKU.WHXB20041116

研究简报 上一篇    下一篇

直链烷烃取代衍生物Wiener指数的简便计算方法

丁 伟;刘先军;于 涛;吴文祥;刘 娜;张艳秋   

  1. 大庆石油学院 化学化工学院; 大庆石油学院 石油工程学院,大庆 163318
  • 收稿日期:2004-03-24 修回日期:2004-05-28 发布日期:2004-11-15
  • 通讯作者: 丁 伟 E-mail:dingwei@dqpi.net

A Simple Algorithm for Wiener Index of Substituted Derivatives of Linear Alkanes

Ding Wei;Liu Xian-Jun;Yu Tao;Wu Wen-Xiang;Liu Na;Zhang Yan-Qiu   

  1. Chemistry and Chemical Engineering Institute; 1Petroleum Engineering Institute, Daqing Petroleum Institute, Daqing 163318
  • Received:2004-03-24 Revised:2004-05-28 Published:2004-11-15
  • Contact: Ding Wei E-mail:dingwei@dqpi.net

摘要: 根据直链烷烃衍生物分子拓扑结构的特点,将直链烷烃衍生物拆分为由直链单元和取代基团几个部分构成,再根据每部分的拓扑结构特点给出相应的计算公式.从而提出了一个计算直链烷烃衍生物Wiener指数的简便方法,达到简化计算的目的.该方法简化了传统Wiener指数的计算方法,使Wiener指数的计算具有效率高、不易出错等优点,便于Wiener指数计算程序化,从而提高了Wiener指数的实用性.

关键词: 直链烷烃衍生物, Wiener指数, 位置指数, 计算方法

Abstract: Based on the characteristics of molecular topological structure of linear alkane substituted derivatives, linear alkane substituted derivatives were divided into linear chain unit and substituted groups. Then according to the characteristics of the topological structure of each part, the formulae for the calculation of Wiener index have been given. So a new and simple algorithm for calculating Wiener index has been proposed, which simplified the calculation of Wiener index. This new algorithm has the advantages of high efficiency, accurate compared with that of the traditional algorithm for Wiener index, and can be easily used in computer program for Wiener index. Thus the practicability of Wiener index has been improved.

Key words: Substituted derivatives of linear alkanes, Wiener index, Site index, Algorithm