Encapsulation of Rhodamine 6G Dye Molecules for Affecting Symmetry of Supramolecular Crystals of Melamine-Barbiturate

Nesterov, Pavel V.; Shilovskikh, Vladimir V.; Sokolov, Alexander D.; Gurzhiy, Vladislav V.; Novikov, Alexander S.; Timralieva, Alexandra A.; Belogub, Elena V.; Kondratyuk, Nikolay D.; Orekhov, Nikita D.; Skorb, Ekaterina V.

doi:10.3390/sym13071119

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Encapsulation of Rhodamine 6G Dye Molecules for Affecting Symmetry of Supramolecular Crystals of Melamine-Barbiturate

Pavel V. Nesterov

Vladimir V. Shilovskikh

¹,

Alexander D. Sokolov

¹,

Vladislav V. Gurzhiy

Alexander S. Novikov

Alexandra A. Timralieva

¹,

Elena V. Belogub

³,

Nikolay D. Kondratyuk

^4,5

Nikita D. Orekhov

^4,5,6 and

Ekaterina V. Skorb

^1,*

Infochemistry Scientific Center, ITMO University, Lomonosova Str. 9, 191002 Saint-Petersburg, Russia

Crystallography Department, Institute of Earth Sciences, Saint-Petersburg State University, University emb. 7/9, 199034 Saint-Petersburg, Russia

South Urals Federal Research Center of Mineralogy and Geoecology, Urals Branch of Russian Academy of Science, 456317 Miass, Russia

⁴

Joint Institute for High Temperatures of the Russian Academy of Sciences, 13 Izhorskaya Bd 2, 125412 Moscow, Russia

⁵

Moscow Institute of Physics and Technology, 9 Institutskiy per., Dolgoprudny, 141701 Moscow, Russia

⁶

Department of Physics, Bauman Moscow State Technical University, FN-4, 2nd Baumanskaya Str. 5, 105005 Moscow, Russia

Author to whom correspondence should be addressed.

Academic Editor: Victor Borovkov

Symmetry 2021, 13(7), 1119; https://doi.org/10.3390/sym13071119

Received: 17 May 2021 / Revised: 7 June 2021 / Accepted: 10 June 2021 / Published: 23 June 2021

(This article belongs to the Special Issue Symmetry in Quantum and Computational Chemistry)

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Abstract

Supramolecular organic systems can be used as a host for the encapsulation of small organic molecules. Here, we chose melamine barbiturate as a robust system capable of supramolecular assembly and the Rhodamine 6G dye entrapment as a guest molecule. The encapsulation of the dye was investigated by UV-visible spectroscopy, SEM and optical fluorescent microscopy while the insight into the crystal structure of the system was obtained by single crystal and powder XRD. For investigation of the system’s properties on a molecular level, the DFT and Classical Molecular Dynamics methods were utilized. Surprisingly, both theoretical and experimental data show not only the successful encapsulation of Rhodamine 6G molecules inside the supramolecular assembly, but also that inclusion of such molecules leads to the drastic improvement in the organic crystal shape. The melamine barbiturate in presence of the Rhodamine 6G molecules tend to form crystals with lesser degree of twinning and higher symmetry in shape than the ones without dye molecules. View Full-Text

Keywords: encapsulation; supramolecular assembly; organic crystal; DFT; molecular dynamics; crystal structure

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MDPI and ACS Style

Nesterov, P.V.; Shilovskikh, V.V.; Sokolov, A.D.; Gurzhiy, V.V.; Novikov, A.S.; Timralieva, A.A.; Belogub, E.V.; Kondratyuk, N.D.; Orekhov, N.D.; Skorb, E.V. Encapsulation of Rhodamine 6G Dye Molecules for Affecting Symmetry of Supramolecular Crystals of Melamine-Barbiturate. Symmetry 2021, 13, 1119. https://doi.org/10.3390/sym13071119

AMA Style

Nesterov PV, Shilovskikh VV, Sokolov AD, Gurzhiy VV, Novikov AS, Timralieva AA, Belogub EV, Kondratyuk ND, Orekhov ND, Skorb EV. Encapsulation of Rhodamine 6G Dye Molecules for Affecting Symmetry of Supramolecular Crystals of Melamine-Barbiturate. Symmetry. 2021; 13(7):1119. https://doi.org/10.3390/sym13071119

Chicago/Turabian Style

Nesterov, Pavel V., Vladimir V. Shilovskikh, Alexander D. Sokolov, Vladislav V. Gurzhiy, Alexander S. Novikov, Alexandra A. Timralieva, Elena V. Belogub, Nikolay D. Kondratyuk, Nikita D. Orekhov, and Ekaterina V. Skorb. 2021. "Encapsulation of Rhodamine 6G Dye Molecules for Affecting Symmetry of Supramolecular Crystals of Melamine-Barbiturate" Symmetry 13, no. 7: 1119. https://doi.org/10.3390/sym13071119

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Encapsulation of Rhodamine 6G Dye Molecules for Affecting Symmetry of Supramolecular Crystals of Melamine-Barbiturate

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