Controllable molecular aggregation and fluorescence properties of 1,3,4-oxadiazole derivatives
Wang H.1; Chen F.1; Jia X.1; Liu H.1; Ran X.4; Ravva M.K.2; Bai F.-Q.1; Qu S.3; Li M.1; Zhang H.-X.1; Bredas J.-L.2
Source PublicationJournal of Materials Chemistry C
ISSN20507526 20507534
AbstractThe molecular self-assembly behaviour of 2,2′-bis-(4-hexyloxyphenyl)-bi-1,3,4-oxadiazole (BOXD-6) in solution, on surfaces and in bulk crystals, and its photo-physical properties were studied via a combination of experimental techniques and theoretical calculations. It is found that BOXD-6 molecules self-assemble into both H- and J-aggregates at moderate concentration (∼10 M) and then transit to exclusive J-aggregates at higher concentration (∼10 M) in tetrahydrofuran. In H-aggregation (α polymorph), BOXD-6 adopts a linear conformation and forms a one-dimensional layered structure; in J-aggregation (β polymorph), it adopts a Z-shaped conformation and forms a more ordered two-dimensional layered structure. A π-stacking structure is observed in both cases, and adjacent molecules in J-aggregation show larger displacement along the molecular long axis direction than that in H-aggregation. Although J-aggregates are almost the only component in concentrated solutions (10 M), both H- and J-aggregates can be obtained if concentrated solution is transformed onto substrates through a simple drop-casting method. Such a phase transition during film formation can be easily avoided by adding water as a precipitator; a film with pure J-aggregates is then obtained. In order to get more information on molecular self-assembly, intermolecular interaction potential energy surfaces (PES) were evaluated via theoretical calculations at the DFT level (M062x/6-31G∗∗). The PES not only confirm the molecular stacking structures found in crystals but also predict some other likely structures, which will be the target of future experiments.
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Document TypeJournal article
CollectionUniversity of Macau
Affiliation1.Jilin University
2.King Abdullah University of Science and Technology
3.Changchun Institute of Optics Fine Mechanics and Physics Chinese Academy of Sciences
4.Henan University
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Wang H.,Chen F.,Jia X.,et al. Controllable molecular aggregation and fluorescence properties of 1,3,4-oxadiazole derivatives[J]. Journal of Materials Chemistry C,2015,3(44):11681-11688.
APA Wang H..,Chen F..,Jia X..,Liu H..,Ran X..,...&Bredas J.-L..(2015).Controllable molecular aggregation and fluorescence properties of 1,3,4-oxadiazole derivatives.Journal of Materials Chemistry C,3(44),11681-11688.
MLA Wang H.,et al."Controllable molecular aggregation and fluorescence properties of 1,3,4-oxadiazole derivatives".Journal of Materials Chemistry C 3.44(2015):11681-11688.
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