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| 有机半导体Butyl-PBD的DFT理论计算研究 | |
| 引用本文： | 唐利斌, 姬荣斌, 刘树平, 王忆锋, 叶婧, 许扬羽, 陆志文, 台国安, 魏长松, 宋立媛, 陈雪梅, 马钰, 庄继胜. 有机半导体Butyl-PBD的DFT理论计算研究[J]. 红外技术, 2011, 33(6): 315-322. DOI: 10.3969/j.issn.1001-8891.2011.06.002 |
| 作者姓名： | 唐利斌 姬荣斌 刘树平 王忆锋 叶婧 许扬羽 陆志文 台国安 魏长松 宋立媛 陈雪梅 马钰 庄继胜 |
| 作者单位： | 1. 昆明物理研究所,云南,昆明,650223;香港理工大学,应用物理系,香港 2. 昆明物理研究所,云南,昆明,650223 3. 香港理工大学,应用物理系,香港 |
| 基金项目： | 62301110105资助; A0920060876资助 |
| 摘 要： | 采用密度泛函理论(DFT)方法对2-(4-叔丁苯基)-5-(4-联苯基)-1,3,4-恶二唑(Butyl-PBD)进行了B3LYP/6-31G水平上的分子结构优化、红外光谱、Raman光谱、紫外-可见光谱、分子前线轨道、分子电子密度、Mulliken电荷等理论计算.研究结果表明:理论计算结果与实验数据吻合得较好,对IR、THz、UV-Vis吸收光谱和Raman散射光谱中的特征峰进行了归属,发现Butyl-PBD在0.1～10 THz波谱范围内有五个明显的吸收峰,分别位于2.04THz、3.48THz、5.16THz、6.60THz及7.08THz,Butyl-PBD在紫外光波段有三个吸收波段,分别对应于326.76nm、279.60nm及269.31 nm,其中326.76nm的紫外吸收峰最强.电子密度计算表明,最大电子密度集中在O原子上,N原子的电子密度次之.Mulliken电荷计算表明,负电荷主要集中在O原子和N原子上,所有H原子的Mulliken电荷都为正电荷,C原子的Mulliken电荷则与其具体位置相关. |
| 关 键 词： | Butyl-PBD 密度泛函理论 红外光谱 Raman光谱 紫外-可见光谱 |
The Study on Organic Semiconductor Butyl-PBD by DFT Theoretical Calculation |
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| TANG Li-bin, JI Rong-bin, LAU Shu-ping, WANG Yi-feng, YE Jing, HUI Yeung-yu, LUK Chi-man, TAI Guo-an, WEI Chang-song, SONG Li-yuan, CHEN Xue-mei, MA Yu, ZHUANG Ji-sheng. The Study on Organic Semiconductor Butyl-PBD by DFT Theoretical Calculation[J]. Infrared Technology , 2011, 33(6): 315-322. DOI: 10.3969/j.issn.1001-8891.2011.06.002 | |
| Authors: | TANG Li-bin JI Rong-bin LAU Shu-ping WANG Yi-feng YE Jing HUI Yeung-yu LUK Chi-man TAI Guo-an WEI Chang-song SONG Li-yuan CHEN Xue-mei MA Yu ZHUANG Ji-sheng |
| Affiliation: | TANG Li-bin1,2,JI Rong-bin1,LAU Shu-ping2,WANG Yi-feng1,YE Jing2,HUI Yeung-yu2,LUK Chi-man2,TAI Guo-an2,WEI Chang-song2,SONG Li-yuan1,CHEN Xue-mei1,MA Yu1,ZHUANG Ji-sheng1(1.Kunming Institute of Physics,Kunming 650223,China,2.Department of Applied Physics,The Hong Kong Polytechnic University,Hong Kong,China) |
| Abstract: | The geometry optimization,IR spectrum,Raman spectrum,UV-Vis spectrum,frontier molecular orbitals,electron density as well as Mulliken charges calculations on 2-(4-tert-Butylphenyl)-5-(4-phenylphenyl)-1,3,4-oxadiazole(Butyl-PBD) are carried out by using Density Functional Theory(DFT) at B3LYP/6-31G level.Research results show that the theoretical calculation results agree with experimental data well,and the characteristic peaks in IR,THz,UV-Vis and Raman spectra have been assigned.It is found that Butyl-PBD ... |
| Keywords: | Butyl-PBD Density Functional Theory IR Spectrum Raman Spectrum UV-Vis Spectrum |
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