Encapsulation of rhodamine 6G dye molecules for affecting symmetry of supramolecular crystals of Melamine-Barbiturate

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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.

In: Symmetry, Vol. 13, No. 7, 1119, 23.06.2021.

Research output: Contribution to journal › Article › peer-review

Author

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. / Encapsulation of rhodamine 6G dye molecules for affecting symmetry of supramolecular crystals of Melamine-Barbiturate. In: Symmetry. 2021 ; Vol. 13, No. 7.

BibTeX

@article{5b5b9700cac94ed3a54cf536d203f029,

title = "Encapsulation of rhodamine 6G dye molecules for affecting symmetry of supramolecular crystals of Melamine-Barbiturate",

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{\textquoteright}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.",

keywords = "Crystal structure, DFT, Encapsulation, Molecular dynamics, Organic crystal, Supramolecular assembly, encapsulation, supramolecular assembly, molecular dynamics, POLYMER, crystal structure, DYNAMICS, SYSTEMS, organic crystal",

author = "Nesterov, {Pavel V.} and Shilovskikh, {Vladimir V.} and Sokolov, {Alexander D.} and Gurzhiy, {Vladislav V.} and Novikov, {Alexander S.} and Timralieva, {Alexandra A.} and Belogub, {Elena V.} and Kondratyuk, {Nikolay D.} and Orekhov, {Nikita D.} and Skorb, {Ekaterina V.}",

note = "Publisher Copyright: {\textcopyright} 2021 by the authors. Licensee MDPI, Basel, Switzerland.",

year = "2021",

month = jun,

day = "23",

doi = "10.3390/sym13071119",

language = "English",

volume = "13",

journal = "Symmetry",

issn = "2073-8994",

publisher = "MDPI AG",

number = "7",

}

RIS

TY - JOUR

T1 - Encapsulation of rhodamine 6G dye molecules for affecting symmetry of supramolecular crystals of Melamine-Barbiturate

AU - Nesterov, Pavel V.

AU - Shilovskikh, Vladimir V.

AU - Sokolov, Alexander D.

AU - Gurzhiy, Vladislav V.

AU - Novikov, Alexander S.

AU - Timralieva, Alexandra A.

AU - Belogub, Elena V.

AU - Kondratyuk, Nikolay D.

AU - Orekhov, Nikita D.

AU - Skorb, Ekaterina V.

PY - 2021/6/23

Y1 - 2021/6/23

N2 - 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.

AB - 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.

KW - Crystal structure

KW - DFT

KW - Encapsulation

KW - Molecular dynamics

KW - Organic crystal

KW - Supramolecular assembly

KW - encapsulation

KW - supramolecular assembly

KW - molecular dynamics

KW - POLYMER

KW - crystal structure

KW - DYNAMICS

KW - SYSTEMS

KW - organic crystal

UR - http://www.scopus.com/inward/record.url?scp=85109194843&partnerID=8YFLogxK

U2 - 10.3390/sym13071119

DO - 10.3390/sym13071119

M3 - Article

AN - SCOPUS:85109194843

VL - 13

JO - Symmetry

JF - Symmetry

SN - 2073-8994

IS - 7

M1 - 1119

ER -

ID: 85332005