Diaryliodonium Tetracyanidometallates Self-Assemble into Halogen-Bonded Square-Like Arrays; Crystal Growth & Design; Vol. 22, iss. 4

Diaryliodonium Tetracyanidometallates Self-Assemble into Halogen-Bonded Square-Like Arrays; Crystal Growth & Design; Vol. 22, iss. 4

التفاصيل البيبلوغرافية
Parent link:Crystal Growth & Design
Vol. 22, iss. 4.— 2022.— [10 p.]
مؤلف مشترك: Национальный исследовательский Томский политехнический университет Исследовательская школа химических и биомедицинских технологий Международная научно-исследовательская лаборатория "Невалентные взаимодействия в химии материалов"
مؤلفون آخرون: Suslonov V. V. Vitaly Valerjevich, Soldatova N. S. Nataliya Sergeevna, Postnikov P. S. Pavel Sergeevich, Resnati D. P. Dzhuzeppe Paolo, Kukushkin V. Yu. Vadim Yurjevich, Ivanov D. M. Daniil Mikhaylovich, Bokach N. A. Nadezhda Arsenjevna
الملخص:Title 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.
اللغة:الإنجليزية
منشور في: 2022
الموضوعات:
электронный ресурс
труды учёных ТПУ
галогены
рентгеноструктурный анализ
электроны
галогенные связи
кристаллы
модельные системы
الوصول للمادة أونلاين:https://doi.org/10.1021/acs.cgd.2c00175
التنسيق: الكتروني فصل الكتاب
KOHA link:https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=667766

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