| Packing Structures of Thiophene Dimers and Their Effects on Excitation Energies of Thiophene Dimers |
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| 作者姓名： | LI Ling WEI Yong-de LIU Ji-hong YANG Lu-qing ZHANG Gui-ling |
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| 作者单位： | LI Ling~ 1，2，WEI Yong-de~ 1，LIU Ji-hong~ 2，YANG Lu-qing~3 and ZHANG Gui-ling~ 3 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 |
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| 基金项目： | 中国科学院资助项目，黑龙江省教育厅资助项目 |
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| 摘 要： | IntroductionPi(π) conjugated polymers have received exten-sive experimental and theoretical attention because oftheir fascinating electronic and optical properties1—3].Recently, many new experiment results4—6]have re-vealed that the inter-chain inter…
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| 关 键 词： | 噻吩二聚体 填充结构 激发能 结构分析 |
| 文章编号： | 1005-9040（2006）-04-510-05 |
| 收稿时间： | 2005-07-12 |
Packing Structures of Thiophene Dimers and Their Effects on Excitation Energies of Thiophene Dimers |
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| LI Ling WEI Yong-de LIU Ji-hong YANG Lu-qing ZHANG Gui-ling.Packing Structures of Thiophene Dimers and Their Effects on Excitation Energies of Thiophene Dimers[J].Chemical Research in Chinese University,2006,22(4):510-514. |
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| Authors: | Ling LI Yong-de WEI Ji-hong LIU Lu-qing YANG Gui-ling ZHANG |
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| Institution: | aDepartment of Chemistry, Harbin Institute of Technology, Harbin 150001, P. R. China;bDepartment of Chemistry, Harbin Normal University, Harbin 150080, P. R. China;cCollege of Chemical and Environmental Engineering, Harbin University of Science and Technology, Harbin 150080, P. R. China |
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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. |
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| Keywords: | Thiophene dimer Packing structure Excitation energy |
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