| 一维取代聚噻吩的电子性能 |
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| 引用本文： | 佟拉嘎,荣华,林世静,任明慧.一维取代聚噻吩的电子性能[J].功能高分子学报,2009,22(1). |
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| 作者姓名： | 佟拉嘎 荣华 林世静 任明慧 |
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| 作者单位： | 北京石油化工学院化学工程系,北京,102617 |
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| 基金项目： | 北京市优秀人才培养资助项目(20071B0500500158) |
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| 摘 要： | 报道了3种取代聚噻吩,3-己基聚噻吩(P3HT)、3,4-二戊基聚噻吩(P34PT)、3-辛氧基聚噻吩(P3OOT)的合成方法1、H-NMR测试结果及UV-Vis吸收光谱和荧光光谱分析结果。用密度泛函方法计算了无取代噻吩、3-乙基噻吩、3,4-二乙基噻吩、3-乙氧基噻吩二聚体的电子性能。随聚合度的提高,聚合物能隙变窄。无取代噻吩二聚体的能隙为4.216 eV,重复单元长度为0.392 7 nm;乙基取代噻吩二聚体的能隙为4.733 eV,重复单元长度为0.393 9 nm;乙氧基取代噻吩二聚体的能隙为3.890 eV,重复单元长度为0.390 8 nm;双乙基取代噻吩二聚体的能隙为5.168 eV,重复单元长度为0.392 5 nm。理论变化规律与实验结果基本一致。
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| 关 键 词： | 取代聚噻吩 密度泛函方法 电子性能 |
Electrical Properties of Alkyl and Alkoxyl Substituted One Dimensional Polythiophene |
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| TONG La-ga,RONG Hua,LIN Shi-jing,REN Ming-hui.Electrical Properties of Alkyl and Alkoxyl Substituted One Dimensional Polythiophene[J].Journal of Functional Polymers,2009,22(1). |
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| Authors: | TONG La-ga RONG Hua LIN Shi-jing REN Ming-hui |
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| Institution: | Department of Chemical Engineering;Beijing Institute of Petrochemical Technology;Beijing 102617;China |
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| Abstract: | Three kinds of substituted polythiophenes,3-hexyl polythiophene(P3HT),3,4-dipentyl polythiophene(P34PT) and 3-octoxyl polythiophene(P3OOT) were synthesized.The()~1H-NMR spectra,UV-Vis absorption spectra and the fluorescence spectra of each polymer are also reported.Theoretical studies on the thiophene with no substituent,3-ethyl thiophene,3,4-diethyl thiophene and 3-ethoxyl thiophene dimers were performed with density functional theory(DFT) using Gaussian03 software package.The influences of the substituent... |
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| Keywords: | substituted polythiophene density functional theory electrical property |
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