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高等学校化学研究 ›› 2006, Vol. 22 ›› Issue (4): 510-514.

• Articles • 上一篇    下一篇

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
  • 收稿日期:2005-07-12 出版日期:2006-08-24 发布日期:2011-08-06
  • 基金资助:

    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).

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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摘要： 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.

关键词: Thiophene dimer, Packing structure, Excitation energy

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