Standard

IDENTIFICATION OF SUPRAMOLECULAR DIMERS IN THE CRYSTAL STRUCTURE OF (Z)-1-(((5-FLUOROPYRIDIN-2-YL)AMINO)METHYLENE)NAPHTHALEN-2(1H)-ONE via C(sp 2)–H⋯F HYDROGEN BONDING : A COMBINED EXPERIMENTAL AND THEORETICAL STUDY. / Tskhovrebov, A. G.; Novikov, A. S.; Khrustalev, V. N.

In: Journal of Structural Chemistry, Vol. 62, No. 3, 03.2021, p. 460-466.

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

Harvard

Tskhovrebov, AG, Novikov, AS & Khrustalev, VN 2021, 'IDENTIFICATION OF SUPRAMOLECULAR DIMERS IN THE CRYSTAL STRUCTURE OF (Z)-1-(((5-FLUOROPYRIDIN-2-YL)AMINO)METHYLENE)NAPHTHALEN-2(1H)-ONE via C(sp 2)–H⋯F HYDROGEN BONDING: A COMBINED EXPERIMENTAL AND THEORETICAL STUDY', Journal of Structural Chemistry, vol. 62, no. 3, pp. 460-466. https://doi.org/10.1134/s0022476621030136

APA

Tskhovrebov, A. G., Novikov, A. S., & Khrustalev, V. N. (2021). IDENTIFICATION OF SUPRAMOLECULAR DIMERS IN THE CRYSTAL STRUCTURE OF (Z)-1-(((5-FLUOROPYRIDIN-2-YL)AMINO)METHYLENE)NAPHTHALEN-2(1H)-ONE via C(sp 2)–H⋯F HYDROGEN BONDING: A COMBINED EXPERIMENTAL AND THEORETICAL STUDY. Journal of Structural Chemistry, 62(3), 460-466. https://doi.org/10.1134/s0022476621030136

Vancouver

Tskhovrebov AG, Novikov AS, Khrustalev VN. IDENTIFICATION OF SUPRAMOLECULAR DIMERS IN THE CRYSTAL STRUCTURE OF (Z)-1-(((5-FLUOROPYRIDIN-2-YL)AMINO)METHYLENE)NAPHTHALEN-2(1H)-ONE via C(sp 2)–H⋯F HYDROGEN BONDING: A COMBINED EXPERIMENTAL AND THEORETICAL STUDY. Journal of Structural Chemistry. 2021 Mar;62(3):460-466. https://doi.org/10.1134/s0022476621030136

Author

Tskhovrebov, A. G. ; Novikov, A. S. ; Khrustalev, V. N. / IDENTIFICATION OF SUPRAMOLECULAR DIMERS IN THE CRYSTAL STRUCTURE OF (Z)-1-(((5-FLUOROPYRIDIN-2-YL)AMINO)METHYLENE)NAPHTHALEN-2(1H)-ONE via C(sp 2)–H⋯F HYDROGEN BONDING : A COMBINED EXPERIMENTAL AND THEORETICAL STUDY. In: Journal of Structural Chemistry. 2021 ; Vol. 62, No. 3. pp. 460-466.

BibTeX

@article{62c4b5c92dbb4f6b84005c1d29bcf9ed,
title = "IDENTIFICATION OF SUPRAMOLECULAR DIMERS IN THE CRYSTAL STRUCTURE OF (Z)-1-(((5-FLUOROPYRIDIN-2-YL)AMINO)METHYLENE)NAPHTHALEN-2(1H)-ONE via C(sp 2)–H⋯F HYDROGEN BONDING: A COMBINED EXPERIMENTAL AND THEORETICAL STUDY",
abstract = "Abstract: Title compound C16H11FN2O (1) is nearly planar, and adopts the keto-amine form with a strong intramolecular N–H⋯O hydrogen bond. Interestingly, the compound features an intramolecular C–H⋯N weak interaction in the crystal. In addition, the molecules of 1 form supramolecular dimers via C–F⋯H–C13 weak interactions. The nature and energies of intermolecular noncovalent interactions, which are responsible for the supramolecular dimerization, are studied theoretically using DFT calculations, and the topological analysis of the electron density distribution is performed within the formalism of Bader′s theory (QTAIM method).",
keywords = "azomethines, DFT, hydrogen bonding, imines, weak interactions, METALS, BEHAVIOR, COMPLEXES, ULTRAFAST PHOTOINDUCED PROCESSES",
author = "Tskhovrebov, {A. G.} and Novikov, {A. S.} and Khrustalev, {V. N.}",
note = "Publisher Copyright: {\textcopyright} 2021, Pleiades Publishing, Ltd. Copyright: Copyright 2021 Elsevier B.V., All rights reserved.",
year = "2021",
month = mar,
doi = "10.1134/s0022476621030136",
language = "English",
volume = "62",
pages = "460--466",
journal = "Journal of Structural Chemistry",
issn = "0022-4766",
publisher = "Springer Nature",
number = "3",

}

RIS

TY - JOUR

T1 - IDENTIFICATION OF SUPRAMOLECULAR DIMERS IN THE CRYSTAL STRUCTURE OF (Z)-1-(((5-FLUOROPYRIDIN-2-YL)AMINO)METHYLENE)NAPHTHALEN-2(1H)-ONE via C(sp 2)–H⋯F HYDROGEN BONDING

T2 - A COMBINED EXPERIMENTAL AND THEORETICAL STUDY

AU - Tskhovrebov, A. G.

AU - Novikov, A. S.

AU - Khrustalev, V. N.

N1 - Publisher Copyright: © 2021, Pleiades Publishing, Ltd. Copyright: Copyright 2021 Elsevier B.V., All rights reserved.

PY - 2021/3

Y1 - 2021/3

N2 - Abstract: Title compound C16H11FN2O (1) is nearly planar, and adopts the keto-amine form with a strong intramolecular N–H⋯O hydrogen bond. Interestingly, the compound features an intramolecular C–H⋯N weak interaction in the crystal. In addition, the molecules of 1 form supramolecular dimers via C–F⋯H–C13 weak interactions. The nature and energies of intermolecular noncovalent interactions, which are responsible for the supramolecular dimerization, are studied theoretically using DFT calculations, and the topological analysis of the electron density distribution is performed within the formalism of Bader′s theory (QTAIM method).

AB - Abstract: Title compound C16H11FN2O (1) is nearly planar, and adopts the keto-amine form with a strong intramolecular N–H⋯O hydrogen bond. Interestingly, the compound features an intramolecular C–H⋯N weak interaction in the crystal. In addition, the molecules of 1 form supramolecular dimers via C–F⋯H–C13 weak interactions. The nature and energies of intermolecular noncovalent interactions, which are responsible for the supramolecular dimerization, are studied theoretically using DFT calculations, and the topological analysis of the electron density distribution is performed within the formalism of Bader′s theory (QTAIM method).

KW - azomethines

KW - DFT

KW - hydrogen bonding

KW - imines

KW - weak interactions

KW - METALS

KW - BEHAVIOR

KW - COMPLEXES

KW - ULTRAFAST PHOTOINDUCED PROCESSES

UR - http://www.scopus.com/inward/record.url?scp=85104527823&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/1689103b-ea78-3b89-8b04-f98f030b47fd/

U2 - 10.1134/s0022476621030136

DO - 10.1134/s0022476621030136

M3 - Article

AN - SCOPUS:85104527823

VL - 62

SP - 460

EP - 466

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 3

ER -

ID: 77245683