文章基本信息

标题：Self-assembly of a new cobalt complex, (C 6H 14N 2) 3[CoCl 4]Cl: Synthesis, empirical and DFT calculations
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作者：Mariem Tahenti ; Mariem Tahenti ; Noureddine Issaoui 等
期刊名称：Journal of King Saud University - Science
印刷版ISSN：1018-3647
出版年度：2022
卷号：34
期号：2
页码：1-10
DOI：10.1016/j.jksus.2021.101807
语种：English
出版社：Elsevier
摘要：AbstractThe 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/nspace 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 (101-) 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 calculationsviathe 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.
关键词：Hirshfeld surfaces;ELF;AIM;RDG;NCI