高等学校化学学报 ›› 2019, Vol. 40 ›› Issue (6): 1158-1163.doi: 10.7503/cjcu20180759

• 分析化学 • 上一篇    下一篇

化学键的高选择性拓扑指数及应用

吴婷, 陈梦瑶, 肖凯霞, 周艳梅, 张庆友()   

  1. 河南大学河南省工业冷却水循环利用工程技术研究中心, 河南省环境污染控制材料国际联合实验室, 开封 475001
  • 收稿日期:2018-11-12 出版日期:2019-06-10 发布日期:2019-05-11
  • 作者简介:

    联系人简介: 张庆友, 男, 博士, 教授, 博士生导师, 主要从事化学信息学方面的研究. E-mail: qingyou@vip.henu.edu.cn

  • 基金资助:
    国家自然科学基金(批准号: 21576071, 21776061)和河南省国际科技合作项目(批准号: 162102410012)资助.

Highly Selective Topological Index of Chemical Bonds and Its Applications

WU Ting, CHEN Mengyao, XIAO Kaixia, ZHOU Yanmei, ZHANG Qingyou()   

  1. Henan Engineering Research Center of Industrial Circulating Water Treatment, Henan Joint International Research Laboratory of Environmental Pollution Control Materials, Henan University, Kaifeng 475004, China
  • Received:2018-11-12 Online:2019-06-10 Published:2019-05-11
  • Supported by:
    † Supported by the National Natural Science Foundation of China(Nos.21576071, 21776061) and the Foundation of International Science and Technology Cooperation of Henan Province, China(No.162102410012).

摘要:

基于分子和原子的高选择性拓扑指数, 提出了化学键的高选择性拓扑指数bATID. 分别采用300余万个化学键的虚拟数据集和实际数据集检验bATID的唯一性, 未发现简并, 即bATID具有较强的化学键区分能力. 进一步将bATID应用于有机化合物的化学键识别, 获得了较好结果. 如, 利用bATID可识别出富勒烯C60的90个化学键为30个6∶6键和60个5∶6键. 研究还表明, bATID的化学键识别可应用于手性中心自动设定和自同构群穷举生成的顶点置换.

关键词: 化学键识别, 高选择拓扑指数, 富勒烯, 手性中心自动设定

Abstract:

On the basis of highly selective topological indices of molecules and atoms, a highly selective topological index of chemical bonds-bATID was suggested. More than 3 million chemical bonds in virtual and real data sets were individually used to test the uniqueness of bATID, and no degenerates, which indicates that bATID possesses strong identification ability of chemical bonds. Further, the bATID was applied to the identification of bonds of organic compounds, and satisfactory results were obtained. For example, the 90 chemical bonds of fullerene C60 were successfully identified by bATID as 30 of 6∶6 chemical bonds and 60 of 5∶6 chemical bonds. The research also indicates that the bond identification of bATID can be applied to the automatic identification of chiral centers and atomic permutation for the enumeration generation of automorphic group.

Key words: Identification of chemical bond, Highly selective topological index, Fullerene, Automatic assignment of chiral center

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