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Polybromides of pyridinium and quinolinium-type cations : Cation-induced structural diversity and theoretical analysis of Br⋯Br interactions. / Gorokh, Igor D.; Adonin, Sergey A.; Novikov, Alexander S. et al.

In: Journal of Molecular Structure, Vol. 1179, 05.03.2019, p. 725-731.

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

Harvard

Gorokh, ID, Adonin, SA, Novikov, AS, Sokolov, MN, Samsonenko, DG & Fedin, VP 2019, 'Polybromides of pyridinium and quinolinium-type cations: Cation-induced structural diversity and theoretical analysis of Br⋯Br interactions', Journal of Molecular Structure, vol. 1179, pp. 725-731. https://doi.org/10.1016/j.molstruc.2018.11.070

APA

Gorokh, I. D., Adonin, S. A., Novikov, A. S., Sokolov, M. N., Samsonenko, D. G., & Fedin, V. P. (2019). Polybromides of pyridinium and quinolinium-type cations: Cation-induced structural diversity and theoretical analysis of Br⋯Br interactions. Journal of Molecular Structure, 1179, 725-731. https://doi.org/10.1016/j.molstruc.2018.11.070

Vancouver

Gorokh ID, Adonin SA, Novikov AS, Sokolov MN, Samsonenko DG, Fedin VP. Polybromides of pyridinium and quinolinium-type cations: Cation-induced structural diversity and theoretical analysis of Br⋯Br interactions. Journal of Molecular Structure. 2019 Mar 5;1179:725-731. doi: 10.1016/j.molstruc.2018.11.070

Author

Gorokh, Igor D. ; Adonin, Sergey A. ; Novikov, Alexander S. et al. / Polybromides of pyridinium and quinolinium-type cations : Cation-induced structural diversity and theoretical analysis of Br⋯Br interactions. In: Journal of Molecular Structure. 2019 ; Vol. 1179. pp. 725-731.

BibTeX

@article{012fd462bde648c89c89db8fca443bd1,
title = "Polybromides of pyridinium and quinolinium-type cations: Cation-induced structural diversity and theoretical analysis of Br⋯Br interactions",
abstract = "Four novel polybromide salts containing pyridinium-type and quinolinium-type cations – {(2-Br-5-MePy)2H}Br3 (1), (1,3,5-MePy){(Br3) (Br2)} (2), (1-Et-2,6-MePy){(Br3) (Br2)0.5} (3) and (N-MeIsoquin){(Br3) (Br2)0.5} (4) were isolated from HBr/Br2 solutions. Hirshfeld surface analysis for the organic parts of X-ray structures of 1–4 and a set of related compounds reported earlier reveals that in all cases crystal packing is determined primarily by intermolecular contacts Br–H, H–H, С–H, Br–Br, and Br–C. DFT calculations allowed estimation of Br⋯Br halogen bonding energies (0.9–7.5 kcal/mol).",
keywords = "Halogen bonding, Polybromides, QTAIM, Supramolecular contacts, X-ray diffractometry, COMPLEX, IONIC-LIQUID, IODINE HALOGEN BOND, AMMONIUM, HYDROGEN, HETEROCYCLIC CATIONS, BROMINE, CLUSTERS, CRYSTALS, ENERGIES",
author = "Gorokh, {Igor D.} and Adonin, {Sergey A.} and Novikov, {Alexander S.} and Sokolov, {Maxim N.} and Samsonenko, {Denis G.} and Fedin, {Vladimir P.}",
note = "Publisher Copyright: {\textcopyright} 2018 Elsevier B.V.",
year = "2019",
month = mar,
day = "5",
doi = "10.1016/j.molstruc.2018.11.070",
language = "English",
volume = "1179",
pages = "725--731",
journal = "Journal of Molecular Structure",
issn = "0022-2860",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Polybromides of pyridinium and quinolinium-type cations

T2 - Cation-induced structural diversity and theoretical analysis of Br⋯Br interactions

AU - Gorokh, Igor D.

AU - Adonin, Sergey A.

AU - Novikov, Alexander S.

AU - Sokolov, Maxim N.

AU - Samsonenko, Denis G.

AU - Fedin, Vladimir P.

N1 - Publisher Copyright: © 2018 Elsevier B.V.

PY - 2019/3/5

Y1 - 2019/3/5

N2 - Four novel polybromide salts containing pyridinium-type and quinolinium-type cations – {(2-Br-5-MePy)2H}Br3 (1), (1,3,5-MePy){(Br3) (Br2)} (2), (1-Et-2,6-MePy){(Br3) (Br2)0.5} (3) and (N-MeIsoquin){(Br3) (Br2)0.5} (4) were isolated from HBr/Br2 solutions. Hirshfeld surface analysis for the organic parts of X-ray structures of 1–4 and a set of related compounds reported earlier reveals that in all cases crystal packing is determined primarily by intermolecular contacts Br–H, H–H, С–H, Br–Br, and Br–C. DFT calculations allowed estimation of Br⋯Br halogen bonding energies (0.9–7.5 kcal/mol).

AB - Four novel polybromide salts containing pyridinium-type and quinolinium-type cations – {(2-Br-5-MePy)2H}Br3 (1), (1,3,5-MePy){(Br3) (Br2)} (2), (1-Et-2,6-MePy){(Br3) (Br2)0.5} (3) and (N-MeIsoquin){(Br3) (Br2)0.5} (4) were isolated from HBr/Br2 solutions. Hirshfeld surface analysis for the organic parts of X-ray structures of 1–4 and a set of related compounds reported earlier reveals that in all cases crystal packing is determined primarily by intermolecular contacts Br–H, H–H, С–H, Br–Br, and Br–C. DFT calculations allowed estimation of Br⋯Br halogen bonding energies (0.9–7.5 kcal/mol).

KW - Halogen bonding

KW - Polybromides

KW - QTAIM

KW - Supramolecular contacts

KW - X-ray diffractometry

KW - COMPLEX

KW - IONIC-LIQUID

KW - IODINE HALOGEN BOND

KW - AMMONIUM

KW - HYDROGEN

KW - HETEROCYCLIC CATIONS

KW - BROMINE

KW - CLUSTERS

KW - CRYSTALS

KW - ENERGIES

UR - http://www.scopus.com/inward/record.url?scp=85057266619&partnerID=8YFLogxK

U2 - 10.1016/j.molstruc.2018.11.070

DO - 10.1016/j.molstruc.2018.11.070

M3 - Article

AN - SCOPUS:85057266619

VL - 1179

SP - 725

EP - 731

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

ER -

ID: 17553849