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Symmetrical noncovalent interactions Br... Br observed in crystal structure of exotic primary peroxide. / Bolotin, Dmitrii S.; Il'in, Mikhail V.; Suslonov, Vitalii V.; Novikov, Alexander S.

в: Symmetry, Том 12, № 4, 637, 01.04.2020.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Bolotin, DS, Il'in, MV, Suslonov, VV & Novikov, AS 2020, 'Symmetrical noncovalent interactions Br... Br observed in crystal structure of exotic primary peroxide', Symmetry, Том. 12, № 4, 637. https://doi.org/10.3390/SYM12040637

APA

Bolotin, D. S., Il'in, M. V., Suslonov, V. V., & Novikov, A. S. (2020). Symmetrical noncovalent interactions Br... Br observed in crystal structure of exotic primary peroxide. Symmetry, 12(4), [637]. https://doi.org/10.3390/SYM12040637

Vancouver

Bolotin DS, Il'in MV, Suslonov VV, Novikov AS. Symmetrical noncovalent interactions Br... Br observed in crystal structure of exotic primary peroxide. Symmetry. 2020 Апр. 1;12(4). 637. https://doi.org/10.3390/SYM12040637

Author

Bolotin, Dmitrii S. ; Il'in, Mikhail V. ; Suslonov, Vitalii V. ; Novikov, Alexander S. / Symmetrical noncovalent interactions Br... Br observed in crystal structure of exotic primary peroxide. в: Symmetry. 2020 ; Том 12, № 4.

BibTeX

@article{aca918ee4b4040c4bc2a5519a8f157e1,
title = "Symmetrical noncovalent interactions Br... Br observed in crystal structure of exotic primary peroxide",
abstract = "4-Bromobenzamidrazone reacts with cyclopentanonc giving 3-(4-bromophenyl)-5-(4-peroxobutyl)-l,2,4-triazole(which precipitated as pale-yellow crystals during the reaction. The intermolecular noncovalent interactions Br*--Br in the single-crystal XRD structure of the peroxo compound were studied theoretically using quantum chemical calculations (ωB97XD/x2c-TZVPPall) and quantum theory of atoms in molecules (QTAIM) analysis. These attractive intermolecular noncovalent interactions Br-Br is type I halogen-halogen contacts and their estimated energy is 2.2-2.5 kcal/mol. These weak interactions are suggested to be one of the driving forces (albeit surely not the main one) for crystallization of the peroxo compound during the reaction and thus its stabilization in the solid state.",
keywords = "DFT, Halogen bonding, Noncovalent interactions, Organic peroxide, QTAIM, Triazole, HALOGEN, noncovalent interactions, triazole, WEAK, organic peroxide, halogen bonding, PROGRAM",
author = "Bolotin, {Dmitrii S.} and Il'in, {Mikhail V.} and Suslonov, {Vitalii V.} and Novikov, {Alexander S.}",
year = "2020",
month = apr,
day = "1",
doi = "10.3390/SYM12040637",
language = "English",
volume = "12",
journal = "Symmetry",
issn = "2073-8994",
publisher = "MDPI AG",
number = "4",

}

RIS

TY - JOUR

T1 - Symmetrical noncovalent interactions Br... Br observed in crystal structure of exotic primary peroxide

AU - Bolotin, Dmitrii S.

AU - Il'in, Mikhail V.

AU - Suslonov, Vitalii V.

AU - Novikov, Alexander S.

PY - 2020/4/1

Y1 - 2020/4/1

N2 - 4-Bromobenzamidrazone reacts with cyclopentanonc giving 3-(4-bromophenyl)-5-(4-peroxobutyl)-l,2,4-triazole(which precipitated as pale-yellow crystals during the reaction. The intermolecular noncovalent interactions Br*--Br in the single-crystal XRD structure of the peroxo compound were studied theoretically using quantum chemical calculations (ωB97XD/x2c-TZVPPall) and quantum theory of atoms in molecules (QTAIM) analysis. These attractive intermolecular noncovalent interactions Br-Br is type I halogen-halogen contacts and their estimated energy is 2.2-2.5 kcal/mol. These weak interactions are suggested to be one of the driving forces (albeit surely not the main one) for crystallization of the peroxo compound during the reaction and thus its stabilization in the solid state.

AB - 4-Bromobenzamidrazone reacts with cyclopentanonc giving 3-(4-bromophenyl)-5-(4-peroxobutyl)-l,2,4-triazole(which precipitated as pale-yellow crystals during the reaction. The intermolecular noncovalent interactions Br*--Br in the single-crystal XRD structure of the peroxo compound were studied theoretically using quantum chemical calculations (ωB97XD/x2c-TZVPPall) and quantum theory of atoms in molecules (QTAIM) analysis. These attractive intermolecular noncovalent interactions Br-Br is type I halogen-halogen contacts and their estimated energy is 2.2-2.5 kcal/mol. These weak interactions are suggested to be one of the driving forces (albeit surely not the main one) for crystallization of the peroxo compound during the reaction and thus its stabilization in the solid state.

KW - DFT

KW - Halogen bonding

KW - Noncovalent interactions

KW - Organic peroxide

KW - QTAIM

KW - Triazole

KW - HALOGEN

KW - noncovalent interactions

KW - triazole

KW - WEAK

KW - organic peroxide

KW - halogen bonding

KW - PROGRAM

UR - http://www.scopus.com/inward/record.url?scp=85084558537&partnerID=8YFLogxK

U2 - 10.3390/SYM12040637

DO - 10.3390/SYM12040637

M3 - Article

AN - SCOPUS:85084558537

VL - 12

JO - Symmetry

JF - Symmetry

SN - 2073-8994

IS - 4

M1 - 637

ER -

ID: 53561991