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| 2,6-二噻吩基并苯齐聚物结构和光物理性质的理论研究 | |
| 引用本文： | 侯丽梅,阚玉和,吴水星,苏忠民.2,6-二噻吩基并苯齐聚物结构和光物理性质的理论研究[J].淮阴师范学院学报(自然科学版),2009,8(2):148-153. |
| 作者姓名： | 侯丽梅 阚玉和 吴水星 苏忠民 |
| 作者单位： | 1. 淮阴师范学院,化学系,江苏省低维材料化学重点建设实验室,江苏,淮安,223300;延边大学,理学院化学系,吉林,延吉,133002 2. 淮阴师范学院,化学系,江苏省低维材料化学重点建设实验室,江苏,淮安,223300 3. 东北师范大学,化学学院,功能材料化学研究所,吉林,长春,130024 4. 延边大学,理学院化学系,吉林,延吉,133002;东北师范大学,化学学院,功能材料化学研究所,吉林,长春,130024 |
| 基金项目： | 国家自然科学基金资助项目，江苏省重点建设实验室课题项目 |
| 摘 要： | 运用密度泛函B3LYP方法计算了2,6-二噻吩基并苯齐聚物的基态结构,系统分析分子结构、前线分子轨道特征以探索电子跃迁机理.结果表明,最大波长吸收峰主要由并苯单元部分的电子跃迁引起的,而噻吩环对短波长处吸收峰有重要贡献.噻吩取代使重组能增加,电离势降低,而并苯重复单元增加使重组能降低,有利于载流子传输. |
| 关 键 词： | 并苯 密度泛函理论 电子光谱 电荷传输 |
Theoretical Study on Electronic Structure and Photophysical Properties of 2,6-dithienyl Acene Oligomers |
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| HOU Li-mei,KAN Yu-he,WU Shui-xing,SU Zhong-min.Theoretical Study on Electronic Structure and Photophysical Properties of 2,6-dithienyl Acene Oligomers[J].Journal of Huaiyin Teachers College(Natrual Science Edition),2009,8(2):148-153. | |
| Authors: | HOU Li-mei KAN Yu-he WU Shui-xing SU Zhong-min |
| Institution: | 1.Department of Chemistry;Huaiyin Normal University;Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials;Huaian Jiangsu 223300;China;2.Institute of Functional Material Chemistry;Faculty of Chemistry;Northeast Normal University;Changchun Jilin 130024;China;3.Department of Chemistry;College of Science;Yanbian University;Yanji Jilin 133002;China |
| Abstract: | The geometrical structures of the 2,6-dithienyl-oligoacenes were calculted by density functional theory(DFT) level of theory using B3LYP hybrid functional.The molecular structures and the characters of the frontier molecular orbitals were analysed systematically to get insight into the mechanism of electronic transiton.The results indicate that the maximum absorption peak is assigned to electronic transition of acene moiets,while shorter wavelength absorption arised from contributions of thiophene ring.Thie... |
| Keywords: | acene density functional theory electronic spetrum charge transport |
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