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Probing the supramo...
Probing the supramolecular features via π–π interaction of a di-iminopyrene-di-benzo-18-crown-6-ether compound : experimental and theoretical study
- Article/chapterEnglish2020
Publisher, publication year, extent ...
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2020
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Royal Society of Chemistry (RSC),2020
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printrdacarrier
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LIBRIS-ID:oai:DiVA.org:su-191653
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https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-191653URI
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https://doi.org/10.1039/d0ra06929aDOI
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Language:English
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Summary in:English
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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A novel DPyDB-CN-18C6 compound was synthesised by linking a pyrene moiety to each phenyl group of dibenzo-18-crown-6-ether, the crown ether, through –HCN– bonds and characterized by FTIR, 1H-NMR, 13C-NMR, TGA, and DSC techniques. The quantitative 13C-NMR analysis revealed the presence of two position isomers. The electronic structure of the DPyDB-CN-18C6 molecule was characterized by UV-vis and fluorescence spectroscopies in four solvents with different polarities to observe particular behavior of isomers, as well as to demonstrate a possible non-bonding chemical association (such as ground- and excited-state associations, namely, to probe if there were forming dimers/excimers). The interpretation of the electronic structure was realized through QM calculations. The TD-CAM-B3LYP functional, at the 6-311+G(d,p) basis set, indicated the presence of predominant π → π* and mixed π → π* + n → π* transitions, in line with the UV-vis experimental data. Even though DPyDB-CN-18C6 computational studies revealed a π-extended conjugation effect with predominantly π → π* transitions, thorough fluorescence analysis was observed a weak emission, as an effect of PET and ACQ. In particular, the WAXD analysis of powder and thin films obtained from n-hexane, 1,2-dichloroethane, and ethanol indicated an amorphous organization, whereas from toluene a smectic ordering was obtained. These results were correlated with MD simulation, and it was observed that the molecular geometry of DPyDB-CN-18C6 molecule played a defining role in the pyrene stacking arrangement.
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Isac, Dragos-Lucian
(author)
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Al-Matarneh, Cristina
(author)
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Vasiliu, Tudor
(author)
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Ibanescu, Sorin-Alexandru
(author)
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Zonda, Radu
(author)
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Ardeleanu, Rodinel
(author)
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Neamtu, Andrei
(author)
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Timpu, Daniel
(author)
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Nicolescu, Alina
(author)
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Mocci, Francesca
(author)
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Maier, Stelian S.
(author)
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Laaksonen, AattoStockholms universitet,Institutionen för material- och miljökemi (MMK),Petru Poni Institute of Macromolecular Chemistry, Romania(Swepub:su)aatto
(author)
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Médard Abadie, Marc Jean
(author)
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Pinteala, Mariana
(author)
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Stockholms universitetInstitutionen för material- och miljökemi (MMK)
(creator_code:org_t)
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In:RSC Advances: Royal Society of Chemistry (RSC)10:63, s. 38304-383152046-2069
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Coroaba, Adina
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Ardeleanu, Rodin ...
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Neamtu, Andrei
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Timpu, Daniel
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Nicolescu, Alina
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Laaksonen, Aatto
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NATURAL SCIENCES
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