Theoretical and experimental study on intramolecular charge-transfer in symmetric bi-1,3,4-oxadiazole derivatives

	Theoretical and experimental study on intramolecular charge-transfer in symmetric bi-1,3,4-oxadiazole derivatives
	Wang, H. T.; H. M. Liu; F. Q. Bai; S. N. Qu; X. S. Jia; X. Ran; F. Y. Chen; B. L. Bai; C. X. Zhao; Z. B. Liu; H. X. Zhang and M. Li
	2015
发表期刊	Journal of Photochemistry and Photobiology a-Chemistry
卷号	312 页码:20-27
摘要	The photophysical properties of 2,2'-bis-(4-alkoxyphenyl)-bi-1,3,4-oxadiazole (BOXD-n), have been studied by a combination of spectroscopic techniques and theoretical calculations. Interestingly, strong fluorescence-red-shift in polar solvents was observed in this highly symmetric molecule, which indicates an efficient charge transfer (CT) occurred in the excited state. The change of molecular dipole moment between the ground state and a excited state was calculated to be 9.9 D. Theoretical-calculations at Density Functional Theory level revealed that the first singlet excited state of BOXD-n shows both pi-pi* and CT characters. Clear evidence for charge transfer from alkoxy benzene to the central bi-1,3,4-oxadiazole group can be observed by analysing the atomic charge and electron density change, though it is not significant. Since BOXD-1 retained a planar conformation and became more quinoid-like in the excited state, a planar intramolecular charge transfer is assigned for it. By further comparing these results with the half molecule terminated by -CH3 group (2-tetradecyloxyphenyl, 5-methyl-1,3,4-oxadiazole), it could be concluded that intramolecular charge transfer property was enhanced in this DAAD arrangement of BOXD-n. (C) 2015 Elsevier B.V. All rights reserved.
收录类别	SCI
文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/55468
专题	中科院长春光机所知识产出
推荐引用方式 GB/T 7714	Wang, H. T.,H. M. Liu,F. Q. Bai,et al. Theoretical and experimental study on intramolecular charge-transfer in symmetric bi-1,3,4-oxadiazole derivatives[J]. Journal of Photochemistry and Photobiology a-Chemistry,2015,312:20-27.
APA	Wang, H. T..,H. M. Liu.,F. Q. Bai.,S. N. Qu.,X. S. Jia.,...&H. X. Zhang and M. Li.(2015).Theoretical and experimental study on intramolecular charge-transfer in symmetric bi-1,3,4-oxadiazole derivatives.Journal of Photochemistry and Photobiology a-Chemistry,312,20-27.
MLA	Wang, H. T.,et al."Theoretical and experimental study on intramolecular charge-transfer in symmetric bi-1,3,4-oxadiazole derivatives".Journal of Photochemistry and Photobiology a-Chemistry 312(2015):20-27.

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