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

作　　者：LI Ling WEI Yong-de LIU Ji-hong YANG Lu-qing ZHANG Gui-ling 

机构地区：[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

出　　处：《Chemical Research in Chinese Universities》2006年第4期510-514,共5页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China(No. 20371014) and the National Science Foundation of theEducation Department of Heilongjiang Province(No. 10511032)

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.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 

分 类 号：O626.12[理学—有机化学]