Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate; Crystals; Vol. 10, iss. 3

Halogen Bonding Provides Heterooctameric Supramolecular Aggregation of Diaryliodonium Thiocyanate; Crystals; Vol. 10, iss. 3

Dades bibliogràfiques
Parent link:Crystals
Vol. 10, iss. 3.— 2020.— [230, 13 p.]
Autor corporatiu: Национальный исследовательский Томский политехнический университет Исследовательская школа химических и биомедицинских технологий
Altres autors: 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
Sumari: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.
Idioma:anglès
Publicat: 2020
Matèries:
труды учёных ТПУ
электронный ресурс
halogen bonding
noncovalent interactions
DFT
QTAIM
hypervalent iodine
diaryliodonium salts
thiocyanate
галогенные соединения
Accés en línia:https://doi.org/10.3390/cryst10030230
Format: Electrònic Capítol de llibre
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=663073
Descripció
Sumari: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.
DOI:10.3390/cryst10030230

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