Halogen bonding provides heterooctameric supramolecular aggregation of diaryliodonium thiocyanate

Standard

Halogen bonding provides heterooctameric supramolecular aggregation of diaryliodonium thiocyanate. / Soldatova, Natalia S.; Suslonov, Vitalii V.; Kissler, Troyana Yu.; Ivanov, Daniil M.; Novikov, Alexander S.; Yusubov, Mekhman S.; Postnikov, Pavel S.; Kukushkin, Vadim Yu.

In: Crystals, Vol. 10, No. 3, 230, 03.2020.

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

BibTeX

@article{b2229ed355d941f995fcf4c8fe702a99,

title = "Halogen bonding provides heterooctameric supramolecular aggregation of diaryliodonium thiocyanate",

abstract = "The crystal structure of the newly synthesized 4-methoxyphenyl(phenyl)iodonium thiocyanate, [PhI(4-C6H4OMe)](SCN), represents the first example of 16-membered cyclic heterooctamer formed by halogen bonding between the iodonium cation and SCN–. Results of density functional theory (DFT) calculations followed by the topological analysis of the electron density distribution within the framework of the quantum theory of atoms in molecules (QTAIM) method at the ωB97XD/DZP-DKH level of theory reveal that energies of attractive intermolecular noncovalent interactions I···S and I···N (responsible for the formation of heterooctameric supramolecular clusters {PhI(4-C6H4OMe)}4·{SCN}4 in the solid state structure of [PhI(4-C6H4OMe)](SCN)) vary from 0.9 to 8.5 kcal/mol.",

keywords = "DFT, Diaryliodonium salts, Halogen bonding, Hypervalent iodine, Noncovalent interactions, QTAIM, Thiocyanate, hypervalent iodine, DEFINITION, diaryliodonium salts, VAN, ANION, ACID, RECOGNITION, VOLUMES, COMPLEXES, SCN-CIRCLE-MINUS, noncovalent interactions, thiocyanate, MOLECULAR-CRYSTALS, halogen bonding, ZETA BASIS-SETS",

author = "Soldatova, {Natalia S.} and Suslonov, {Vitalii V.} and Kissler, {Troyana Yu.} and Ivanov, {Daniil M.} and Novikov, {Alexander S.} and Yusubov, {Mekhman S.} and Postnikov, {Pavel S.} and Kukushkin, {Vadim Yu}",

note = "Soldatova, N.S.; Suslonov, V.V.; Kissler, T.Y.; Ivanov, D.M.; Novikov, A.S.; Yusubov, M.S.; Postnikov, P.S.; Kukushkin, V.Y. Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate. Crystals 2020, 10, 230.",

year = "2020",

month = mar,

doi = "10.3390/cryst10030230",

language = "English",

volume = "10",

journal = "Liquid Crystals Today",

issn = "1358-314X",

publisher = "MDPI AG",

number = "3",

}

RIS

TY - JOUR

T1 - Halogen bonding provides heterooctameric supramolecular aggregation of diaryliodonium thiocyanate

AU - Soldatova, Natalia S.

AU - Suslonov, Vitalii V.

AU - Kissler, Troyana Yu.

AU - Ivanov, Daniil M.

AU - Novikov, Alexander S.

AU - Yusubov, Mekhman S.

AU - Postnikov, Pavel S.

AU - Kukushkin, Vadim Yu

N1 - Soldatova, N.S.; Suslonov, V.V.; Kissler, T.Y.; Ivanov, D.M.; Novikov, A.S.; Yusubov, M.S.; Postnikov, P.S.; Kukushkin, V.Y. Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate. Crystals 2020, 10, 230.

PY - 2020/3

Y1 - 2020/3

N2 - The crystal structure of the newly synthesized 4-methoxyphenyl(phenyl)iodonium thiocyanate, [PhI(4-C6H4OMe)](SCN), represents the first example of 16-membered cyclic heterooctamer formed by halogen bonding between the iodonium cation and SCN–. Results of density functional theory (DFT) calculations followed by the topological analysis of the electron density distribution within the framework of the quantum theory of atoms in molecules (QTAIM) method at the ωB97XD/DZP-DKH level of theory reveal that energies of attractive intermolecular noncovalent interactions I···S and I···N (responsible for the formation of heterooctameric supramolecular clusters {PhI(4-C6H4OMe)}4·{SCN}4 in the solid state structure of [PhI(4-C6H4OMe)](SCN)) vary from 0.9 to 8.5 kcal/mol.

AB - The crystal structure of the newly synthesized 4-methoxyphenyl(phenyl)iodonium thiocyanate, [PhI(4-C6H4OMe)](SCN), represents the first example of 16-membered cyclic heterooctamer formed by halogen bonding between the iodonium cation and SCN–. Results of density functional theory (DFT) calculations followed by the topological analysis of the electron density distribution within the framework of the quantum theory of atoms in molecules (QTAIM) method at the ωB97XD/DZP-DKH level of theory reveal that energies of attractive intermolecular noncovalent interactions I···S and I···N (responsible for the formation of heterooctameric supramolecular clusters {PhI(4-C6H4OMe)}4·{SCN}4 in the solid state structure of [PhI(4-C6H4OMe)](SCN)) vary from 0.9 to 8.5 kcal/mol.

KW - DFT

KW - Diaryliodonium salts

KW - Halogen bonding

KW - Hypervalent iodine

KW - Noncovalent interactions

KW - QTAIM

KW - Thiocyanate

KW - hypervalent iodine

KW - DEFINITION

KW - diaryliodonium salts

KW - VAN

KW - ANION

KW - ACID

KW - RECOGNITION

KW - VOLUMES

KW - COMPLEXES

KW - SCN-CIRCLE-MINUS

KW - noncovalent interactions

KW - thiocyanate

KW - MOLECULAR-CRYSTALS

KW - halogen bonding

KW - ZETA BASIS-SETS

UR - http://www.scopus.com/inward/record.url?scp=85083297405&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/44220a43-32cf-3793-ba28-02e0f5238e61/

U2 - 10.3390/cryst10030230

DO - 10.3390/cryst10030230

M3 - Article

AN - SCOPUS:85083297405

VL - 10

JO - Liquid Crystals Today

JF - Liquid Crystals Today

SN - 1358-314X

IS - 3

M1 - 230

ER -

ID: 70758298