Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2023

Идентификатор DOI: 10.1515/zpch-2023-0332

Ключевые слова: x-ray diffraction, molecular structure, IR spectra, non covalent interactions, Hirshfeld surface, DFT calculations

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>

Журнал: Zeitschrift fur Physikalische Chemie

Выпуск журнала: Т.237, №11

Номера страниц: 1775-1805

ISSN журнала: 09429352

Место издания: Munich

Издатель: Oldenbourg Wissenschaftsverlag GmbH

• Tahenti Meriam (Faculty of Sciences of Bizerte, LR13ES08 Material Chemistry Laboratory, University of Carthage, 7021, Bizerte, Tunisia)
• ISSAOUI Noureddine (Laboratory of Quantum and Statistical Physics, LR18ES18, Faculty of Sciences, University of Monastir, Monastir 5079, Tunisia)
• Roisnel Thierry (Univ. Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) – UMR 6226, F-35000 Rennes, France)
• Kazachenko Aleksandr S. (Institute of Chemistry and Chemical Technology, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Akademgorodok, 50, bld.24, Krasnoyarsk, 660036, Russia)
• Iramain Maximiliano A. (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)
• Brandan Silvia Antonia (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)
• Al-Dossary Omar (Department of Physics and Astronomy, College of Science, King Saud University, BO Box 2455, Riyadh 11451, Saudi Arabia)
• Kazachenko Anna S. (Siberian Federal University, pr. Svobodny 79, Krasnoyarsk, 660041, Russia)
• Marouani Houda (Faculty of Sciences of Bizerte, LR13ES08 Material Chemistry Laboratory, University of Carthage, 7021, Bizerte, Tunisia)

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