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.
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.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2004年第11期1369-1371,共3页
Acta Physico-Chimica Sinica
基金
国家重点基础研究发展规划项目(973)(G19999022500)资助~~
