| Theoretical study of structural and electronic properties of oligo（thiophene-phenylene）s in comparison with oligothiophenes and oligophenylenes |
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| 引用本文： | H. Zgou S.M. Bouzzine S. Bouzakraoui M. Hamidi M. Bouachrine. Theoretical study of structural and electronic properties of oligo（thiophene-phenylene）s in comparison with oligothiophenes and oligophenylenes[J]. 中国化学快报, 2008, 19(1): 123-126. DOI: 10.1016/j.cclet.2007.10.011 |
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| 作者姓名： | H. Zgou S.M. Bouzzine S. Bouzakraoui M. Hamidi M. Bouachrine |
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| 作者单位： | a Unité de Recherche sur les Macromolécules et Modélisation, Faculté des Sciences et Techniques, B. P. 509 Boutalamine, 5200 Errachidia, Morocco;b Unité de Chimie Théorique Appliquée, Faculté des Sciences et Techniques, B. P. 509 Boutalamine, 5200 Errachidia, Morocco |
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| 基金项目： | This work has been supported by the AUF organization （Ref. 63/3PS589）. The authors are grateful to the ＂Association Marocaine des Chimistes Theoriciens （AMCT）＂ for their pertinent help. |
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| 摘 要： | In this work, a quantum-chemical investigation on the structural and opto-electronic properties of oligo（thiophene-phenylene） （4TP） is carried out. The results are discussed in comparison with the properties of corresponding oligothiophene （8T） and oligophenylene （8P）. As the opto-electronic properties of this type of conducting polymers are governed by their electronic band gap, we shall also present a comparison among HOMO, LUMO and band gap energies of these three materials.
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| 关 键 词： | 共轭聚合体 半导体 结构特征 导电性能 |
| 收稿时间： | 2007-07-23 |
Theoretical study of structural and electronic properties of oligo(thiophene-phenylene)s in comparison with oligothiophenes and oligophenylenes |
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| H. Zgou,S.M. Bouzzine,S. Bouzakraoui,M. Hamidi,M. Bouachrine. Theoretical study of structural and electronic properties of oligo(thiophene-phenylene)s in comparison with oligothiophenes and oligophenylenes[J]. Chinese Chemical Letters, 2008, 19(1): 123-126. DOI: 10.1016/j.cclet.2007.10.011 |
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| Authors: | H. Zgou S.M. Bouzzine S. Bouzakraoui M. Hamidi M. Bouachrine |
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| Affiliation: | a Unité de Recherche sur les Macromolécules et Modélisation, Faculté des Sciences et Techniques, B. P. 509 Boutalamine, 5200 Errachidia, Morocco;b Unité de Chimie Théorique Appliquée, Faculté des Sciences et Techniques, B. P. 509 Boutalamine, 5200 Errachidia, Morocco |
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| Abstract: | In this work, a quantum-chemical investigation on the structural and opto-electronic properties of oligo(thiophene-phenylene)(4TP) is carried out. The results are discussed in comparison with the properties of corresponding oligothiopbene (8T) andoligophenylene (8P). As the opto-elcctronic properties of this type of conducting polymers are governed by their electronic bandgap, we shall also present a comparison among HOMO, LUMO and band gap energies of these three materials. |
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| Keywords: | Conjugated polymers Oligothiophene Oligopheuylene Oligo(thiopbenc-phcnylene),DFT |
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