Chem. J. Chinese Universities ›› 1999, Vol. 20 ›› Issue (1): 86.

• Articles • Previous Articles     Next Articles

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

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

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