高等学校化学学报

高等学校化学学报 ›› 1996, Vol. 17 ›› Issue (5): 773.

• 论文 • 上一篇    下一篇

C60+的Jahn-Teller结构畸变

滕启文1, 吴师2, 尚振锋1, 封继康2   

  1. 1. 南开大学化学系, 天津 300071;
    2. 吉林大学化学系
  • 收稿日期:1995-05-29 出版日期:1996-05-24 发布日期:1996-05-24
  • 通讯作者: 膝启文,女,33岁,博士后.
  • 作者简介:膝启文,女,33岁,博士后.
  • 基金资助:

    国家自然科学基金

The Jahn-Teller Distortion of C60+ Radical

TENG Qi-Wen1, WU Shi2, SHANG Zhen-Feng1, FENG Ji-Kang2   

  1. 1. Department of Chemistry, Nankai University, Tianjin 300071;
    2. Department of Chemistry, Jilin University
  • Received:1995-05-29 Online:1996-05-24 Published:1996-05-24

PDF (PC)

摘要： 用INDO系列方法对C60的阳离子自由基C60+进行几何构型优化,得到D5d对称性的构型,表明C60+确实发生了Jahn-Teller结构畸变,形成7种键和4种不等同C原子,且单键变短,双键变长,键长趋于平均化,体系的正电荷和单电子主要分布在赤道附近,从而导致了赤道附近C原子的高反应活性。

关键词: CC60+, Jahn-Teller畸变, INDO

Abstract: C60+radical has been optimized by using INDOmethod and the D5d geometry for C60+ was obtained.It is shown that the Jahn-Teller distortion took place in C60+indeed,which led to the lengthening of the C60sphere of original Ih symmetry along the C5 axis.There are 7 kinds of bonds and 4 types of atoms in C60+(D5d),and the single bonds were shortened whereas the double bonds were lengthened,i.e.,the bond lengths tend to an average.Because the positive charge and unpaired electron are mainly distributed near the equator of C60,the carbon atoms located close to the equator possess a higher reactivity.

Key words: C60+radical, Jahn-Teller distortion, INDO

TrendMD: