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Chemical Research in Chinese Universities ›› 2006, Vol. 22 ›› Issue (4): 510-514.

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Packing Structures of Thiophene Dimers and Their Effects on Excitation Energies of Thiophene Dimers

LI Ling1,2, WEI Yong-de1, LIU Ji-hong2, YANG Lu-qing3, ZHANG Gui-ling3   

  1. 1. Department of Chemistry, Harbin Institute of Technology, Harbin 150001, P. R. China;

    2. Department of Chemistry, Harbin Normal University, Harbin 150080, P. R. China;

    3. College of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin 150080, P. R. China
  • Received:2005-07-12 Online:2006-08-24 Published:2011-08-06
  • Supported by:

    Supported by the National Natural Science Foundation of China(No. 20371014) and the National Science Foundation of the Education Department of Heilongjiang Province(No. 10511032).

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Abstract: The packing structures of thiophene dimers and their effects on excitation energies of thiophene dimers were studied by employing MP2/6-31+G* and TDDFT calculations. Twelve optimized dimers with different orientations were obtained by means of MP2/6-31+G* optimizations. Among them, five T-shaped and three π-stacked thiophene dimers are local minima in energy. The result shows that the preferable conformation of thiophene dimers is the T-shaped packing, which is in agreement with the results in references. All the excitation energies of both T-shaped dimers(5.34-5.48 eV) and π-stacked dimers(5.15-5.18 eV) are lower than that of the isolated thiophene(5.68 eV), indicating that inter-ring interactions decrease the excitation energies.

Key words: Thiophene dimer, Packing structure, Excitation energy