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–VПоказать полностьюisible 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