Open Access
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volume 10 issue 3 pages 230

Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate

Publication typeJournal Article
Publication date2020-03-22
scimago Q2
wos Q2
SJR0.486
CiteScore5.0
Impact factor2.4
ISSN20734352, 01725076
Inorganic Chemistry
General Chemical Engineering
Condensed Matter Physics
General Materials Science
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.

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GOST Copy
Soldatova N. et al. Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate // Crystals. 2020. Vol. 10. No. 3. p. 230.
GOST all authors (up to 50) Copy
Soldatova N., Suslonov V. V., Kissler T. Yu., 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. Vol. 10. No. 3. p. 230.
RIS |
Cite this
RIS Copy
TY - JOUR
DO - 10.3390/cryst10030230
UR - https://www.mdpi.com/2073-4352/10/3/230
TI - Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate
T2 - Crystals
AU - Soldatova, Natalia
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.
PY - 2020
DA - 2020/03/22
PB - MDPI
SP - 230
IS - 3
VL - 10
SN - 2073-4352
SN - 0172-5076
ER -
BibTex |
Cite this
BibTex (up to 50 authors) Copy
@article{2020_Soldatova,
author = {Natalia Soldatova and Vitalii V Suslonov and Troyana Yu Kissler and Daniil M Ivanov and Alexander S. Novikov and Mekhman S. Yusubov and Pavel S. Postnikov and Vadim Yu. Kukushkin},
title = {Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate},
journal = {Crystals},
year = {2020},
volume = {10},
publisher = {MDPI},
month = {mar},
url = {https://www.mdpi.com/2073-4352/10/3/230},
number = {3},
pages = {230},
doi = {10.3390/cryst10030230}
}
MLA
Cite this
MLA Copy
Soldatova, Natalia, et al. “Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate.” Crystals, vol. 10, no. 3, Mar. 2020, p. 230. https://www.mdpi.com/2073-4352/10/3/230.