Controllable molecular aggregation and fluorescence properties of 1,3,4-oxadiazole derivatives

	Controllable molecular aggregation and fluorescence properties of 1,3,4-oxadiazole derivatives
	Wang, H. T.; F. Y. Chen; X. S. Jia; H. M. Liu; X. Ran; M. K. Ravva; F. Q. Bai; S. N. Qu; M. Li; H. X. Zhang and J. L. Bredas
	2015
发表期刊	Journal of Materials Chemistry C
卷号	3 期号:44 页码:11681-11688
摘要	The 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 (similar to 10(-4) M) and then transit to exclusive J-aggregates at higher concentration (similar to 10(-3) M) in tetrahydrofuran. In H-aggregation (a polymorph), BOXD-6 adopts a linear conformation and forms a one-dimensional layered structure; in J-aggregation (beta polymorph), it adopts a Z-shaped conformation and forms a more ordered two-dimensional layered structure. A pi-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(-3) 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.
收录类别	SCI ; EI
文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/55451
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.,F. Y. Chen,X. S. Jia,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. T..,F. Y. Chen.,X. S. Jia.,H. M. Liu.,X. Ran.,...&H. X. Zhang and J. L. Bredas.(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. T.,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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