物理化学学报 >> 2010, Vol. 26 >> Issue (07): 1947-1958.doi: 10.3866/PKU.WHXB20100723

量子化学及计算化学 上一篇    下一篇

聚炔、累积多烯与全碳环分子的模糊对称性

邢生凯, 李云, 赵学庄, 尚贞锋, 许秀芳, 蔡遵生, 王贵昌, 李瑞芳   

  1. 南开大学化学学院, 天津 300071
  • 收稿日期:2010-02-11 修回日期:2010-04-23 发布日期:2010-07-02
  • 通讯作者: 赵学庄, 王贵昌 E-mail:zhaoxzh@nankai.edu.cn; wangguichang@nankai.edu.cn

Fuzzy Symmetry Characteristics of Polyyne, Cumulative Polyene and Full Carbon RingMolecules

XING Sheng-Kai, LI Yun, ZHAO Xue-Zhuang, SHANG Zhen-Feng, XU Xiu-Fang, CAI Zun-Sheng, WANG Gui-Chang, LI Rui-Fang   

  1. College of Chemistry, Nankai University, Tianjin 300071, P. R. China
  • Received:2010-02-11 Revised:2010-04-23 Published:2010-07-02
  • Contact: ZHAO Xue-Zhuang, WANG Gui-Chang E-mail:zhaoxzh@nankai.edu.cn; wangguichang@nankai.edu.cn

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摘要：

近年来我们关于分子模糊对称性的工作多属于模糊点对称性的研究, 关于模糊空间对称性探讨较少. 聚炔作为线状一维模糊周期分子, 我们曾对其进行了初步分析. 虽然对于聚炔分子骨架的分析比较全面, 但由于繁冗的计算使我们对分子轨道(MO)模糊对称性的分析只限于少数典型分子. 本文将对不同的聚炔分子MO模糊对称性特征进行较为系统的分析. 结果表明包含不同碳原子数目的分子轨道模糊对称性参数值之间有一定相关性. 此外我们还对一些相关体系分子的MO进行分析, 累积多烯分子虽然并非线型分子, 但其π-MO相关的碳原子处于线性位置, 可依模糊一维周期的G11体系处理. 按Born-Karman近似, 即n个单元的一维周期对称群与Cn点群同构, 本文还分析了相关的全碳环分子的MO的对称性和模糊对称性. 努力寻求与一维周期性相关的模糊对称性规律性特征.

关键词: 聚炔, 累积多烯, 全碳环, 模糊对称性

Abstract:

We have previously studied molecular fuzzy symmetry and mainly focused on the fuzzy point group symmetry and less on the fuzzy space group symmetry. As a kind of one-dimensional linear fuzzy periodic molecule, polyynes have been studied by us. Although the fuzzy symmetry of their molecular skeletons has been comprehensively investigated, the study of their molecular orbital (MO) has been limited to a fewtypical molecules because of the tedious calculations involved. In this work, we characterized the MO fuzzy symmetry of different kinds of polyyne molecules systematically and we found correlations between the fuzzy symmetry parameter of the MOs of the polyyne molecules and the number of carbon atoms. In addition, we also analyzed the MOs of related systems such as the cumulative polyene. Although their molecular structures are non-linear, the carbon atoms within the π-MO are linearly positioned and could still be analyzed using the fuzzy group G11. Finally, on the basis of the Born-Karman approximation (one-dimensional periodic symmetry group containing n units is isomorphic with the Cn point group), the symmetry and the fuzzy symmetry of the MOs of the full carbon ring molecules were investigated. We, therefore, endeavored to characterize the one-dimensional periodic fuzzy symmetry for these molecules.

Key words: Polyyne, Cumulative polyene, Full carbon ring, Fuzzy symmetry

MSC2000: 

  • O641