Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate

Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate

Bibliographic Details
Parent link:Crystals
Vol. 10, iss. 3.— 2020.— [230, 13 p.]
Corporate Author: Национальный исследовательский Томский политехнический университет Исследовательская школа химических и биомедицинских технологий
Other Authors: Soldatova L. A. Nataljya Sergeevna, Suslonov V. V. Vitaly Valerjevich, Kissler T. Yu. Troyana, Ivanov D. M. Daniil, Novikov A. S. Alexander, Yusubov M. S. Mekhman Suleiman-Ogly (Suleimanovich), Postnikov P. S. Pavel Sergeevich, Kukushkin V. Yu. Vadim
Summary:Title screen
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 ?B97XD/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.
Language:English
Published: 2020
Subjects:
труды учёных ТПУ
электронный ресурс
halogen bonding
noncovalent interactions
DFT
QTAIM
hypervalent iodine
diaryliodonium salts
thiocyanate
галогенные соединения
Online Access:https://doi.org/10.3390/cryst10030230
Format: Electronic Book Chapter
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=663073

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