高等学校化学学报

高等学校化学学报 ›› 1999, Vol. 20 ›› Issue (1): 86.

• 论文 • 上一篇    下一篇

C120O2的分子结构和光谱性质的理论研究

任爱民1, 封继康1, 郭景富2, 田维全1, 孙秀云1, 李伟1, 葛茂发1, 黄旭日1, 孙家锺1   

  1. 1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023;
    2. 东北师范大学物理系, 长春 130024
  • 收稿日期:1997-12-02 出版日期:1999-01-24 发布日期:1999-01-24
  • 基金资助:

    国家自然科学基金;吉林大学超分子结构及谱学开放实验室资助

Theoretical Research on the Structure and Electronic Spectra of Molecule C120O2

REN Ai-Min1, FENG Ji-Kang1, GUO Jing-Fu2, TIAN Wei-Quan1, SUN Xiu-Yun1, LI Wei1, GE Mao-Fa1, HUANG Xu-Ri1, SUN Jia-Zhong1   

  1. 1. The National Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023;
    2. Department of Physics, Northeast Normal University, Changchun, 130024
  • Received:1997-12-02 Online:1999-01-24 Published:1999-01-24

PDF (PC)

摘要： 用INDO系列方法研究双笼氧化物C120O2分子可能异构体的结构,两个氧以桥键形式分别加成到两个碳笼上,在两个碳笼中间形成呋喃型五元环结构,有6/6连接和6/5连接两种C2v构型.计算表明,C120O2两种构型中6/6连接的C2v构型更稳定,其光谱与实验值相符.双笼氧化物C120O2的形成既缓解了C60O环氧处的角张力,又比C120O分子获得了更强的笼间相互作用,两个C60靠两个呋喃型五元环连接在一起.两个碳笼的多位置直接键连使两碳笼距离较近,有较强的相互作用,但仍各自表现出一定的独立性.C120O2可发生分解生成新的化合物.

关键词: C120O2, 双笼氧化物, 电子光谱

Abstract: The possible structures of the bis-linked fullerene oxide molecule C120O2have been re-cently investigated carefuly with INDO series methods.The tw o oxygen atoms form a bridge type bond and are connected to The edges of 6/5 rings or 6/6 rings of the fullerene cages, which are linked by adjacent furanoid five-membered rings.The calculation results show that Both con-fig urations are of the C-v symmet ry and the latter seems to be more st able.What is more, The latter electronic spect ra are in bet ter agreement with The experimental dat a in comparison with The former.Formation of the bis-linked ful erene oxide C120O2notonly lessened the ang le strength of the C60O epoxide, but also enhanced The interaction of The two fullerene cages linked by two fura-noid five-membered rings.Although The two fullerene cages show a certain independency, The multiple direct connection draw them nearer and cause a st ronger interaction.At last, C120O2can be decomposed to form new compounds.

Key words: C120O2, Bis2linked fullerene oxide, Electronic spectra

中图分类号: 

TrendMD: