化学学报 ›› 1982, Vol. 40 ›› Issue (10): 871-881. 上一篇    下一篇

论文

共轭分子稳定性问题

曹维良, 江元生   

  1. 吉林大学理论化学研究所, 长春
  • 投稿日期:1981-06-03 发布日期:2013-06-03
  • 通讯作者: 曹维良

ON THE STABILITY OF CONJUGATED HYDROCARBONS

CAO WEI-LIANG, JIANG YUAN-SHENG   

  1. Institute of Theoretical Chemistry, Jilin University, Changchun
  • Received:1981-06-03 Published:2013-06-03

本文分析了链状共轭烃HMOπ电子总能量(Eπ)与拓扑参量的关系.推导了树图无规走步数的拓扑公式.通过对无规走步数的实际计算,论证了用分子图中可能出现的五种键来描述链烃Eπ的加和性是可能的.在此基础上提出了一种五参数稳定性判据,并确定了这五种键的键能.对100多个(文中只列举部分)共轭分子的稳定性作出了合理的解释.此外,也讨论了本方案与新近提出的以无环本征多项式所代表的参考结构的关系,指出两者所表征的物理图象是一致的.

Eight-bond parametrio approach given by Hens-Sohaad and topological resonance energy (TRE) criterion by Aihara and Trinajstic et al. are two current theories of aromatic stability. It is necessary to reveal the essence of the additivity of the π-electron energy of aoyclio polyenes and to make use of a group of more reasonable parameters instead of the Hess-Sohaad's eight-parameter to describe the additivity.Analyzed in this paper is the relation between the total HMO π-eleotron energy (Eπ) of aoyolio conjugated hydrooarbon and topologioal parameters. Several topological formulas (Eq. 5~10) for aoyolio random olosed walk are also given.