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Theoretical and experimental study on intramolecular charge-transfer in symmetric bi-1,3,4-oxadiazole derivatives
Wang H.1; Liu H.1; Bai F.-Q.1; Qu S.2; Jia X.1; Ran X.1; Chen F.1; Bai B.1; Zhao C.1; Liu Z.1; Zhang H.-X.1; Li M.1
2015-07-31
Source PublicationJournal of Photochemistry and Photobiology A: Chemistry
ISSN10106030
Volume312Pages:20-27
AbstractThe 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 CT 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 π-π∗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.
Keyword1,3,4-oxadiazole CAM-B3LYP Electronic structure Fluorescence Intramolecular charge transfer
DOI10.1016/j.jphotochem.2015.07.006
URLView the original
Language英語
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Cited Times [WOS]:14   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionUniversity of Macau
Affiliation1.Jilin University
2.Changchun Institute of Optics Fine Mechanics and Physics Chinese Academy of Sciences
Recommended Citation
GB/T 7714
Wang H.,Liu H.,Bai F.-Q.,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..,Liu H..,Bai F.-Q..,Qu S..,Jia X..,...&Li M..(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.,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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