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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
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Coroaba, Adina (author)
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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, Aatto (author)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK),Petru Poni Institute of Macromolecular Chemistry, Romania
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Médard Abadie, Marc Jean (author)
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Pinteala, Mariana (author)
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(creator_code:org_t)
- 2020
- 2020
- English.
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In: RSC Advances. - : Royal Society of Chemistry (RSC). - 2046-2069. ; 10:63, s. 38304-38315
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https://doi.org/10.1...
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https://pubs.rsc.org...
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https://urn.kb.se/re...
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Abstract
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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.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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Coroaba, Adina
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Isac, Dragos-Luc ...
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Al-Matarneh, Cri ...
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Vasiliu, Tudor
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Ibanescu, Sorin- ...
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Zonda, Radu
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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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Mocci, Francesca
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Maier, Stelian S ...
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Laaksonen, Aatto
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Médard Abadie, M ...
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Pinteala, Marian ...
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- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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RSC Advances
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Stockholm University