物理化学学报 >> 1990, Vol. 6 >> Issue (01): 8-16.doi: 10.3866/PKU.WHXB19900103

研究论文 上一篇    下一篇

手性异构体的片断染色计数

梁成智;江元生   

  1. 吉林大学理论化学研究所
  • 收稿日期:1988-03-24 修回日期:1988-12-06 发布日期:1990-02-15
  • 通讯作者: 江元生

Coloration and Enumeration of Stereoisomers

Liang Cheng-Zhi;Jiang Yuan-Sheng   

  1. Institute of Theoretical Chemistry,Jilin University
  • Received:1988-03-24 Revised:1988-12-06 Published:1990-02-15
  • Contact: 江元生

摘要: 将配体取代看作对骨架点的染色, 通过染色片断的对称性分类, 直接计数取代手性和非手性异构体. 列表示出典型结果. 将Polya定理推广于陪集, 与片断染色计数进行比较。

Abstract: The enumeration of stereoisomers is performed by concerning the ligand substitution as coloring of vertices in the skeleton of a molecule. The colored fragments are classified into species denoted by the symbol (α_1~(n1), α_2~(n2), …, α_f~(nf)) in which α_i(i=1, 2,…,f) being the number of vertices colored identically and n_i standing for its appearances. They satisfy: α_1>α_2>…>α_f and
n_1α__1+n_2α_2+…+n_fα__f=N
where N is the total number of skeleton vertices. By means of symmetry and com-binatorial analysis, both total number of skeleton vertices. By means of symmetry and combinatorial analysis, both the chiral and achiral isomers can be enumerased respectively for each substitutional species. For example, species (1~N) means ligands differ completely one another and the number of chiral isomers can be computed by using the following formula
M_c=N!/|G|...