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

Detalhes bibliográficos
Parent link:	Crystals Vol. 10, iss. 3.— 2020.— [230, 13 p.]
Autor Corporativo:	Национальный исследовательский Томский политехнический университет Исследовательская школа химических и биомедицинских технологий
Outros Autores:	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
Resumo:	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:	inglês
Publicado em:	2020
Assuntos:	труды учёных ТПУ электронный ресурс halogen bonding noncovalent interactions DFT QTAIM hypervalent iodine diaryliodonium salts thiocyanate галогенные соединения
Acesso em linha:	https://doi.org/10.3390/cryst10030230
Formato:	Recurso Electrónico Capítulo de Livro
KOHA link:	https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=663073

Internet

https://doi.org/10.3390/cryst10030230