CJCU

Chem. J. Chinese Universities ›› 1986, Vol. 7 ›› Issue (11): 1026.

• Articles • Previous Articles     Next Articles

Theoretical Studies of the Electronic Structure and Molecular Vibration on Interstellar Cyanopolylacetylenes

Yu Jianguo1, Zheng Shijun2, Tang Dinghua3   

  1. 1. Dept.of Chemistry, Beijing Normal University, Beijing;
    2. Dept. of Chemistry, Hobei Normal College, Shijiazhuang;
    3. Dept.of Chemistry, Tianjin Normal University, Tianjin
  • Received:1985-07-08 Online:1986-11-24 Published:1986-11-24

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Abstract: The interstallar cyahopolyacetylenc(HC2nCN,n=0,1...,5)have been studied theoretically by means of MINDO/3 method.The linear relationships between HOMO,LUMOand total electronic energies ETwith n in cyanopolyacetylenes are found.On the linear relationships of these frontier orbitals,the larger the n,the higher the HOMOs' and the lower the LUMOs' in cyanopolyacetylenes.In consequence,the system is more unstable.On the calculated vibrational frequencies and the analysis of the mode of vibration,the existence of some characteristic vibrations such as H-Cstretch vibration about 3820 cm-1 and H-C-Cbent vibration about 800 cm-1 is predicted for cyanopolyacetylenes except HCN.

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