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

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

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 Å, respectively), while in 3 triiodides remain isolated. The features of I⋯I contacts were studied by theoretical methods and Raman spectroscopy.

Original language	English
Article number	127949
Number of pages	5
Journal	Journal of Molecular Structure
Volume	1209
DOIs	https://doi.org/10.1016/j.molstruc.2020.127949
Publication status	Published - 5 Jun 2020

Keywords

DFT calculations contacts
Halogen bonding
Non-covalent interactions
Polyhalogens
Raman spectroscopy
INTERPLAY
RAMAN-SPECTROSCOPY
COMPLEXES
IODINE
NONCOVALENT INTERACTIONS
BROMINE
CRYSTALS
STRUCTURAL PROOF
LIQUID-BASED SYNTHESIS
BOND

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@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, INTERPLAY, RAMAN-SPECTROSCOPY, COMPLEXES, IODINE, NONCOVALENT INTERACTIONS, BROMINE, CRYSTALS, STRUCTURAL PROOF, LIQUID-BASED SYNTHESIS, BOND",

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.

In: Journal of Molecular Structure, Vol. 1209, 127949, 05.06.2020.

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

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

KW - INTERPLAY

KW - RAMAN-SPECTROSCOPY

KW - COMPLEXES

KW - IODINE

KW - NONCOVALENT INTERACTIONS

KW - BROMINE

KW - CRYSTALS

KW - STRUCTURAL PROOF

KW - LIQUID-BASED SYNTHESIS

KW - BOND

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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

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