红外技术2011，Vol.33Issue(6)：315-322,8.
有机半导体Butyl-PBD的DFT理论计算研究
The Study on Organic Semiconductor ButyI-PBD by DFT Theoretical Calculation
摘要
Abstract
The geometry optimization, IR spectrum, Raman spectrun, UV-Vis spectrum, frontier molecular orbitals, electron density as well as Mulliken charges calculations on 2-(4-tert-Butylphenyl)-5(4-phenylphenyl)-l, 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 has five obvious absorption peaks in 0.1 ～10 THz range, which are located at 2.04, 3.48,5.16, 6.60 and 7.08 THz, respectively. Butyl-PBD has three UV-Vis absorption bands centered at 326.76,279.60 and 269.31 nm, and among them, the strongest peak is 326.76nm. The electron density calculation shows that the most electron density focuses on O atom, followed by N. The Mulliken charges calculation indicates that negative charges are mostly located at O and N atoms, all the Mulliken charges of H atoms are positive, and the Mulliken charges of C atoms are relevant to their chemical environments.关键词
Butyl-PBD/密度泛函理论/红外光谱/Raman光谱/紫外-可见光谱Key words
Butyl-PBD, Density FunctionalTheory, IR Spectrum, Raman Spectrum, UV-Vis Spectrum分类
信息技术与安全科学引用本文复制引用
唐利斌,宋立媛,陈雪梅,马钰,庄继胜,姬荣斌,刘树平,王忆锋,叶婧,许扬羽,陆志文,台国安,魏长松..有机半导体Butyl-PBD的DFT理论计算研究[J].红外技术,2011,33(6):315-322,8.基金项目
本项目受62301110105和A0920060876资助. （）
