Halogen···halogen contacts in triiodide salts of pyridinium-derived cations: Theoretical and spectroscopic studies

Andrey N. Usoltsev; Alexander S. Novikov; Boris A. Kolesov; Katerina V. Chernova; Pavel E. Plyusnin; Vladimir P. Fedin; Maxim N. Sokolov; Sergey A. Adonin

doi:10.1016/j.molstruc.2020.127949

Halogen···halogen contacts in triiodide salts of pyridinium-derived cations: Theoretical and spectroscopic studies

Andrey N. Usoltsev, Alexander S. Novikov, Boris A. Kolesov, Katerina V. Chernova, Pavel E. Plyusnin, Vladimir P. Fedin, Maxim N. Sokolov, Sergey A. Adonin

Результат исследования: Научные публикации в периодических изданиях › статья

Аннотация

Triiodide salts of pyridinium-type cations CatI₃ (cat = 1,2-MePy (1), 1,2,6-MePy (2) and 1,2,4,6-MePy (3) were prepared and characterized by X-ray diffractometry. In the cases of 1 and 2, formation of supramolecular anionic dimers {(I₃)₂}^2- was observed in solid state (I⋯I = 3.685 and 3.912 Å, respectively), while in 3 triiodides remain isolated. The features of I⋯I contacts were studied by theoretical methods and Raman spectroscopy.

Язык оригинала	английский
Номер статьи	127949
Журнал	Journal of Molecular Structure
Том	1209
DOI	https://doi.org/10.1016/j.molstruc.2020.127949
Состояние	Опубликовано - 5 июн 2020

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Usoltsev, A. N., Novikov, A. S., Kolesov, B. A., Chernova, K. V., Plyusnin, P. E., Fedin, V. P., Sokolov, M. N., & Adonin, S. A. (2020). Halogen···halogen contacts in triiodide salts of pyridinium-derived cations: Theoretical and spectroscopic studies. Journal of Molecular Structure, 1209, [127949]. https://doi.org/10.1016/j.molstruc.2020.127949

@article{aad190e05b20429ab34e4153c7bd1911,

title = "Halogen···halogen contacts in triiodide salts of pyridinium-derived cations: Theoretical and spectroscopic studies",

abstract = "Triiodide salts of pyridinium-type cations CatI3 (cat = 1,2-MePy (1), 1,2,6-MePy (2) and 1,2,4,6-MePy (3) were prepared and characterized by X-ray diffractometry. In the cases of 1 and 2, formation of supramolecular anionic dimers {(I3)2}2- was observed in solid state (I⋯I = 3.685 and 3.912 {\AA}, respectively), while in 3 triiodides remain isolated. The features of I⋯I contacts were studied by theoretical methods and Raman spectroscopy.",

keywords = "DFT calculations contacts, Halogen bonding, Non-covalent interactions, Polyhalogens, Raman spectroscopy",

author = "Usoltsev, {Andrey N.} and Novikov, {Alexander S.} and Kolesov, {Boris A.} and Chernova, {Katerina V.} and Plyusnin, {Pavel E.} and Fedin, {Vladimir P.} and Sokolov, {Maxim N.} and Adonin, {Sergey A.}",

year = "2020",

month = jun,

day = "5",

doi = "10.1016/j.molstruc.2020.127949",

language = "English",

volume = "1209",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

publisher = "Elsevier",

}

Halogen···halogen contacts in triiodide salts of pyridinium-derived cations : Theoretical and spectroscopic studies. / Usoltsev, Andrey N.; Novikov, Alexander S.; Kolesov, Boris A.; Chernova, Katerina V.; Plyusnin, Pavel E.; Fedin, Vladimir P.; Sokolov, Maxim N.; Adonin, Sergey A.

В: Journal of Molecular Structure, Том 1209, 127949, 05.06.2020.

Результат исследования: Научные публикации в периодических изданиях › статья

TY - JOUR

T1 - Halogen···halogen contacts in triiodide salts of pyridinium-derived cations

T2 - Theoretical and spectroscopic studies

AU - Usoltsev, Andrey N.

AU - Novikov, Alexander S.

AU - Kolesov, Boris A.

AU - Chernova, Katerina V.

AU - Plyusnin, Pavel E.

AU - Fedin, Vladimir P.

AU - Sokolov, Maxim N.

AU - Adonin, Sergey A.

PY - 2020/6/5

Y1 - 2020/6/5

N2 - Triiodide salts of pyridinium-type cations CatI3 (cat = 1,2-MePy (1), 1,2,6-MePy (2) and 1,2,4,6-MePy (3) were prepared and characterized by X-ray diffractometry. In the cases of 1 and 2, formation of supramolecular anionic dimers {(I3)2}2- was observed in solid state (I⋯I = 3.685 and 3.912 Å, respectively), while in 3 triiodides remain isolated. The features of I⋯I contacts were studied by theoretical methods and Raman spectroscopy.

AB - Triiodide salts of pyridinium-type cations CatI3 (cat = 1,2-MePy (1), 1,2,6-MePy (2) and 1,2,4,6-MePy (3) were prepared and characterized by X-ray diffractometry. In the cases of 1 and 2, formation of supramolecular anionic dimers {(I3)2}2- was observed in solid state (I⋯I = 3.685 and 3.912 Å, respectively), while in 3 triiodides remain isolated. The features of I⋯I contacts were studied by theoretical methods and Raman spectroscopy.

KW - DFT calculations contacts

KW - Halogen bonding

KW - Non-covalent interactions

KW - Polyhalogens

KW - Raman spectroscopy

UR - http://www.scopus.com/inward/record.url?scp=85079858021&partnerID=8YFLogxK

U2 - 10.1016/j.molstruc.2020.127949

DO - 10.1016/j.molstruc.2020.127949

M3 - Article

AN - SCOPUS:85079858021

VL - 1209

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

SN - 0022-2860

M1 - 127949

ER -

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10.1016/j.molstruc.2020.127949

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