Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2022

Идентификатор DOI: 10.1016/j.jksus.2021.101807

Ключевые слова: aim, elf, hirshfeld surfaces, nci, rdg

Аннотация: The aim of this work is the preparation and the crystallization of new organic–inorganic hybrid compound including cyclohexylamine and [CoCl4]2−, (C6H14N2)3[CoCl4]Cl. Our compound has been studied by single-crystal X-ray diffraction (XRD), IR and TG-DTA examination. The XRD investigation allows to structurally distinguish our material by its monoclinic system and P21/n space group through the lattice parameters a = 15.2645 (12) Å, b = 10.0843 (7) Å, c = 17.4450 (13) Å, β = 95.957 (3)° and Z = 4. The crystal arrangement shows inorganic entities of [CoCl4]2− and chloride spreading in (10 1-) plane which are connected to cyclohexylammonium cations via N(C)–H…Cl H-bonds. The experimental studies on the compound have been accompanied computationally by DFT calculations via the B3LYP functional. The intermolecular interactions using were quantitatively studied by 3D-HS coupled with two dimensional fingerprint (2D-FP) plots and analyzed by the RDG and AIM approaches. The electron localization function (ELF) investigation was performed to explain the chemical structure of (C6H14N2)3[CoCl4]Cl. © 2021 The Author(s)

Журнал: Journal of King Saud University - Science

Выпуск журнала: Vol. 34, Is. 2

Номера страниц: 101807

ISSN журнала: 10183647

Издатель: Elsevier B.V.

• Tahenti M. (University of Carthage, Faculty of Sciences of Bizerte, Laboratory of Material Chemistry (LR13ES08), Bizerte, 7021, Tunisia)
• Issaoui N. (University of Monastir, Faculty of Sciences, Laboratory of Quantum and Statistical Physics (LR18ES18), Monastir, 5079, Tunisia)
• Roisnel T. (Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) - UMR 6226, Rennes, F-35000, France)
• Marouani H. (University of Carthage, Faculty of Sciences of Bizerte, Laboratory of Material Chemistry (LR13ES08), Bizerte, 7021, Tunisia)
• Al-Dossary O. (Department of Physics and Astronomy, College of Science, King Saud University, PO Box 2455, Riyadh, 11451, Saudi Arabia)
• Kazachenko A.S. (Siberian Federal University, pr. Svobodny, 79, Krasnoyarsk, 660041, Russian Federation, Institute of Chemistry and Chemical Technology, Krasnoyarsk Science Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok, 50/24, Krasnoyarsk, 660036, Russian Federation)

• Scopus
• Web of Science Core Collection
• Ядро РИНЦ (eLIBRARY.RU)