Highlighting non-covalent interactions to molecular structure, electronic and vibrational spectra in a new hybrid organic-inorganic cobalt complex: synthesis, experimental and computational study : научное издание
Библиографическое описание:Highlighting non-covalent interactions to molecular structure, electronic and vibrational spectra in a new hybrid organic-inorganic cobalt complex: synthesis, experimental and computational study : научное издание / M. M. Tahenti [et al.]. - Текст : непосредственный // Zeitschrift fur Physikalische Chemie. - 2023. - Т.237, №11. - P. 1775-1805. - ISSN 0942-9352. - ISSN 2196-7156, DOI 10.1515/zpch-2023-0332.
Аннотация:<jats:title>Abstract</jats:title> <jats:p>In this study, a novel hybrid organic-inorganic compound, 4-(ammoniummethyl)pyridinium tetracholoraobaltate(II) monohydrate, with non-centrosymmetric properties have been synthesized and characterized by several techniques of powder and single-crystal X-ray diffraction, infrared IR and UV–Visible spectroscopies, and calorimetric (DSC) and the thermogravimetric (TG) analysis. The crystallization of this hybrid compound was found in a monoclinic system with a <jats:italic>P</jats:italic>2<jats:sub>1</jats:sub> space group. Additionally, the optimized structures of cation, anion and compound by using hybrid B3LYP method with 6-311++G(d,p) and 6-31+G(d) basis sets shown good correlations with the experimental data and the complete vibrational assignments and force constants are reported for three species. The surface morphology and the micrographs were checked by the scanning electron microscopy (SEM). The UV–Visible absorption spectrum has been used to study the optical properties and the energy gap of our compound. Hirshfeld surface (HS) analysis associated matched up with 2D fingerprint plots were used to confirm the existence of intermolecular and non-covalent interactions in the compound and confirmed by several topological approaches: Quantum Theory of Atom-in-Molecules (QTAIM), reduced density gradient (RDG) and molecular electrostatic potential surface (MEP). The frontier molecular orbitals HOMO and LUMO have been investigated for chemical reactivity and kinetic stability.</jats:p>
Держатель оригинала документа:Cátedra de Química General, Instituto de QuímicaInorgánica, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Ayacucho 471, (4000), San Miguel de Tucumán, Tucumán, Argentina, Department of Physics and Astronomy, College of Science, King Saud University, BO Box 2455, Riyadh 11451, Saudi Arabia, Faculty of Sciences of Bizerte, LR13ES08 Material Chemistry Laboratory, University of Carthage, 7021, Bizerte, Tunisia, Institute of Chemistry and Chemical Technology, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok, 50, bld.24, Krasnoyarsk, 660036, Russia, Laboratory of Quantum and Statistical Physics, LR18ES18, Faculty of Sciences, University of Monastir, Monastir 5079, Tunisia, Siberian Federal University, pr. Svobodny 79, Krasnoyarsk, 660041, Russia, Univ. Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) – UMR 6226, F-35000 Rennes, France
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