高等学校化学学报 ›› 2010, Vol. 31 ›› Issue (8): 1620.

• 研究论文 • 上一篇    下一篇

二维分子的原子不对称性研究

张庆友1, 周艳梅1, 龙海林1, 郝军峰1, 刘绣华1, 许禄2   

  1. 1. 河南大学化学化工学院环境与分析科学研究所, 开封 475004;
    2. 中国科学院长春应用化学研究所, 长春 130022
  • 收稿日期:2010-01-12 出版日期:2010-08-10 发布日期:2010-08-10
  • 通讯作者: 许禄, 男, 研究员, 博士生导师, 主要从事化学信息学研究. E-mail: luxu@ciac.jl.cn
  • 基金资助:

    国家自然科学基金(批准号: 20875022)资助.

Studies on Atomic Asymmetry of 2D Molecule

ZHANG Qing-You1, ZHOU Yan-Mei1, LONG Hai-Lin1, HAO Jun-Feng1, LIU Xiu-Hua1, XU Lu2*   

  1. 1. Institute of environmental and analytical sciences, College of Chemistry and Chemical Engineering, Henan University, Kaifeng 475004, China,
    2. Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
  • Received:2010-01-12 Online:2010-08-10 Published:2010-08-10
  • Contact: XU Lu. E-mail: luxu@ciac.jl.cn
  • Supported by:

    国家自然科学基金(批准号: 20875022)资助.

摘要: 基于分子形状的二进制编码提出了权原子和法来描述原子的不对称环境, 其中权原子和是以相反的方向环绕分子所得原子不对称环境的量度, 分子中一个原子的权原子和与其镜像分子中相应原子的权原子和的大小相等, 符号相反. 权原子和不仅适用于手性分子, 还能描述非手性分子中原子的不对称性. 与Randic′提出的原子和进行比较表明, 权原子和比原子和具有更好地区分能力, 因此, 权原子和能够更好地表征原子的不对称性.

关键词: 苯环型化合物, 二维分子形状, 原子不对称性, 权原子和

Abstract: The methods of weighed atomic sums were suggested on the basis of binary code of molecular periphery for the descriptions of atomic asymmetric environments. The weighed atomic sum of an atom is a measure of the asymmetry of the atomic environment as obtained by circulating around the molecule going in opposing directions, and so the weighed atomic sum of an atom in a molecule and that of corresponding atom in the opposite enantiomer are of the same magnitude but of the opposite sign. Weighed atomic sums were available in not only chiral molecule, but also achiral molecule. Compared with atomic sums approached by Randic′, weighed atomic sums are more distinctive and better than atomic sum to represent atomic asymmetry.

Key words: Benzenoids, 2D molecular shape, Atomic asymmetry, Weighed atomic sum

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