Bifurcated Halogen Bonding Involving Diaryliodonium Cations as Iodine(III)-Based Double-[sigma]-Hole Donors; Crystal Growth & Design; Vol. 21, iss. 2

Bifurcated Halogen Bonding Involving Diaryliodonium Cations as Iodine(III)-Based Double-[sigma]-Hole Donors; Crystal Growth & Design; Vol. 21, iss. 2

Bibliographic Details
Parent link:Crystal Growth & Design
Vol. 21, iss. 2.— 2021.— [Р. 1136-1147]
Corporate Author: Национальный исследовательский Томский политехнический университет Исследовательская школа химических и биомедицинских технологий
Other Authors: Aliyarova I. S. Irina Sergeevna, Ivanov D. M. Daniil Mikhaylovich, Soldatova N. S. Nataliya Sergeevna, Novikov A. S. Aleksandr Sergeevich, Postnikov P. S. Pavel Sergeevich, Yusubov M. S. Mekhman Suleiman-Ogly (Suleimanovich), Kukushkin V. Yu. Vadim Yurjevich
Summary:Title screen
Three diaryliodonium tetrachloroaurates(III), [Ar1IAr2][AuCl4] (Ar1/Ar2=Ph/Ph (1), Ph/Mes (2), o-(C6H4)2 (3)), were obtained as solids (62-80%) by the metathetical reaction of [Ar1IAr2](CF3CO2) and H[AuCl4]. In particular, the single-crystal X-ray diffraction studies of 1-3 revealed three-center bifurcated C-I···(Cl-Au-Cl) halogen bond (XB) and the more conventional interionic two-center C-I···Cl-Au XB. An XB with the iodine(III) center of a diaryliodonium cation can be formed even when (C-I···X) is much less than 180° (decrease by 55° in our experiments). A Cambridge Structural Database search and processing revealed other examples of bifurcated XBs involving diaryliodonium species. All recognized bifurcated XBs with diaryliodonium cations were classified and divided into two categories: “bifurcated plus two-center” and “double-bifurcated” structural types. The nature and energies of the XB interactions were studied by density functional theory (DFT) calculations and a topological analysis of the electron density distribution in the framework of the quantum theory of atoms in molecules (QTAIM) at the [omega]B97XD/DZP-DKH level of theory. The nature of all XB contacts is purely noncovalent, and the total energy of bifurcated XBs is generally ca. 50% higher than the energy of two-center XBs.
Language:English
Published: 2021
Subjects:
электронный ресурс
труды учёных ТПУ
галогенные связи
катионы
доноры
йод
монокристаллы
электронная плотность
Online Access:https://doi.org/10.1021/acs.cgd.0c01463
Format: Electronic Book Chapter
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=666337

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