Highlighting non-covalent interactions to molecular structure, electronic and vibrational spectra in a new hybrid organic-inorganic cobalt complex: synthesis, experimental and computational study

TAHENTI, MERIAM; ISSAOUI, NOUREDDINE; ROISNEL, THIERRY; KAZACHENKO, ALEKSANDR S.; IRAMAIN, MAXIMILIANO A.; BRANDAN, SILVIA ANTONIA; AL-DOSSARY, OMAR; KAZACHENKO, ANNA S.; MAROUANI, HOUDA

Zeitschrift für Physikalische Chemie

OLDENBOURG VERLAG

Año: 2023 vol. 237 p. 1775 - 1805

0942-9352

In this study, a novel hybrid organic-inorganic compound, 4-(ammoniummethyl)pyridinium tetracholoraobaltate(II) monohydrate, with noncentrosymmetricprop-erties have been synthesized and characterized byseveral 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 amonoclinic system with a P21space group. Additionally, the optimized structures of cation, anion and compound byusing hybrid B3LYP method with 6-311++G(d,p) and 6-31+G(d) basis sets shown goodcorrelations with the experimental data and the complete vibrational assignments and force constants are reported for three species. The surface morphology and the micrographswere checked by the scanning electron microscopy (SEM). The UV?Visibleabsorption spectrumhas been used to study the optical properties and the energy gapof our compound. Hirshfeld surface (HS) analysis associated matched up with 2Dfingerprint plots were used to confirm the existence of intermolecular and noncovalentinteractions in the compound and confirmed by several topologicalapproaches: Quantum Theory of Atom-in-Molecules (QTAIM), reduced densitygradient (RDG) and molecular electrostatic potential surface (MEP). The frontiermolecular orbitals HOMO and LUMO have been investigated for chemical reactivityand kinetic stability.