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dc.contributor.authorLi, Min
dc.contributor.authorWang, Haitao
dc.contributor.authorChen, Fangyi
dc.contributor.authorJia, Xiaoshi
dc.contributor.authorLiu, Huimin
dc.contributor.authorRan, Xia
dc.contributor.authorRavva, Mahesh Kumar
dc.contributor.authorBai, Fuquan
dc.contributor.authorQu, Songnan
dc.contributor.authorZhang, Hong-Xing
dc.contributor.authorBredas, Jean-Luc
dc.date.accessioned2016-03-21T12:48:38Z
dc.date.available2015-10-20T12:49:26Z
dc.date.available2016-03-21T12:48:38Z
dc.date.issued2015-10-14
dc.identifier.citationControllable molecular aggregation and fluorescence properties of 1,3,4-oxadiazole derivative 2015 J. Mater. Chem. C
dc.identifier.issn2050-7526
dc.identifier.issn2050-7534
dc.identifier.doi10.1039/C5TC02445E
dc.identifier.urihttp://hdl.handle.net/10754/579934
dc.description.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 (~10-4 M) and then transit to exclusive J-aggregates at higher concentration (~10-3 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 form a more ordered two-dimensional layered structure. A π-stacking structure is observed in both cases, and adjacent molecules in the 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 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.
dc.description.sponsorshipAuthor H.W. would like to thank Dr Jian Wang (Jilin University) for technical assistance. This work was supported by the National Science Foundation of China (51103057, 51073071, 21173096, 61274126, and 21003057), the Postdoctoral Science Foundation of China (2012T50294) and King Abdullah University of Science and Technology.
dc.language.isoen
dc.publisherRoyal Society of Chemistry (RSC)
dc.relation.urlhttp://pubs.rsc.org/en/Content/ArticleLanding/2015/TC/C5TC02445E
dc.rightsThis article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
dc.titleControllable molecular aggregation and fluorescence properties of 1,3,4-oxadiazole derivative
dc.typeArticle
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.identifier.journalJ. Mater. Chem. C
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionKey Laboratory of Automobile Materials (MOE) &College of Materials Science and Engineering, Jilin University, Changchun 130012, China
dc.contributor.institutionInstitute of Theoretical Chemistry, Jilin University, Changchun 130023, China
dc.contributor.institutionDepartment of Physics, School of Physics and Electronics, Henan University, Kaifeng, P. R. China
dc.contributor.institutionKey Laboratory of Excited State Processes, Chan gchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033, China
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personRavva, Mahesh Kumar
kaust.personBredas, Jean-Luc
dc.relation.isSupplementedByWang, H., Chen, F., Jia, X., Liu, H., Ran, X., Ravva, M. K., … Brédas, J.-L. (2015). CCDC 1018247: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/cc135kpj
dc.relation.isSupplementedByDOI:10.5517/cc135kpj
dc.relation.isSupplementedByHANDLE:http://hdl.handle.net/10754/624357
dc.relation.isSupplementedByWang, H., Chen, F., Jia, X., Liu, H., Ran, X., Ravva, M. K., … Brédas, J.-L. (2015). CCDC 1018246: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/cc135knh
dc.relation.isSupplementedByDOI:10.5517/cc135knh
dc.relation.isSupplementedByHANDLE:http://hdl.handle.net/10754/624356
refterms.dateFOA2018-06-13T16:14:56Z


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