Diaryliodonium Tetracyanidometallates Self-Assemble into Halogen-Bonded Square-Like Arrays / V. V. Suslonov, N. S. Soldatova, P. S. Postnikov [et al.]
Уровень набора: Crystal Growth & DesignЯзык: английский.Страна: .Резюме или реферат: Two diphenyliodonium tetracyanidometallates, [Ph2I]2[M(CN)4] (M = Ni and Pd), were prepared through anion metathesis. Their X-ray structural analyses show that the structure-defining contact for both crystals is the charge-assisted I···N halogen bond (HaB) formed between the I atom of the iodonium cations and the N atoms of the CN– ligands. These HaBs assemble the bidentate and 90°-orienting HaB donor Ph2I+ and the tetradentate, square planar, and 90/180°-orienting HaB acceptors [M(CN)4]2– into supramolecular rectangles, which further assemble into infinite chains by sharing the vertexes occupied by the [M(CN)4]2– anions. The noncovalent nature of these contacts was confirmed by density functional theory calculations (M06/def2-TZVP) followed by combined topological analysis of the electron density distribution in the quantum theory of the atoms-in-molecules approach and noncovalent interaction analysis. The philicities of the HaB partners were further verified by the analysis of electron localization function projections, electron density/electrostatic potential profiles along the I···N bond paths, natural bond orbital analysis, and the natural population analysis or atoms-in-molecules charge sums in model systems..Тематика: электронный ресурс | труды учёных ТПУ | галогены | рентгеноструктурный анализ | электроны | галогенные связи | кристаллы | модельные системы Ресурсы он-лайн:Щелкните здесь для доступа в онлайнTitle screen
Two diphenyliodonium tetracyanidometallates, [Ph2I]2[M(CN)4] (M = Ni and Pd), were prepared through anion metathesis. Their X-ray structural analyses show that the structure-defining contact for both crystals is the charge-assisted I···N halogen bond (HaB) formed between the I atom of the iodonium cations and the N atoms of the CN– ligands. These HaBs assemble the bidentate and 90°-orienting HaB donor Ph2I+ and the tetradentate, square planar, and 90/180°-orienting HaB acceptors [M(CN)4]2– into supramolecular rectangles, which further assemble into infinite chains by sharing the vertexes occupied by the [M(CN)4]2– anions. The noncovalent nature of these contacts was confirmed by density functional theory calculations (M06/def2-TZVP) followed by combined topological analysis of the electron density distribution in the quantum theory of the atoms-in-molecules approach and noncovalent interaction analysis. The philicities of the HaB partners were further verified by the analysis of electron localization function projections, electron density/electrostatic potential profiles along the I···N bond paths, natural bond orbital analysis, and the natural population analysis or atoms-in-molecules charge sums in model systems.
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