Chem. J. Chinese Universities ›› 2001, Vol. 22 ›› Issue (6): 987.

• Articles • Previous Articles     Next Articles

Theoretical Study on the Structure and Spectra of C60-TTF Cyclohexene-fused Dyads

ZHANG Suo-Qin1, FENG Ji-Kang1,2,3, REN Ai-Min2, FU Wei-LI2, Yao-Xian1   

  1. 1. Department of Chemistry;
    2. National Key Laboratory of Theoreticaland Computational Chemistry;
    3. Key Laboratory for Supramolecular Structureand Spectroscopy, Jilin University, Changchun 130023, China
  • Received:2000-04-07 Online:2001-06-24 Published:2001-06-24

Abstract: Atotal of eight molecules of C60 TTF Cyclohexene Fused Dyads was investigated by ZINDOseries methods. The stable structure and electronic spectra were studied. The results suggested that the calculated electronic spectra the studied molecule were consistent well with those from the experiment. The calculated results have been explained micromechanically.

Key words: C60 TTF, Molecular structure, Electronic spectra, ZINDO

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