Experimental and theoretical studies of the structural, vibrational and optical properties of a new hybrid material (C5H6N2Cl)2 SiF6

Hybrid materials have attracted more attention to research merging the characteristics of both organic and inorganic components. The titled compound belongs to this large family of hybrid materials. It has been prepared by slow evaporation at room temperature and its structure was elucidated using single-crystal X-ray diffraction. in the monoclinic system of the P2(1)/c centrosymmetric space group. The asymmetric unit consists of one half [SiF6](2-) octahedron anion of Ci symmetry and one (C5H6N2Cl)(+) organic cation. The Hirshfeld surface analysis reveals important data of the intermolecular interactions presented in the crystal structure. Infrared absorption and Raman scattering spectroscopy techniques proved the presence of organic cation and the hexafluorosilicate [SiF6](2-) anion. The optical properties were examined by UV-Vis-NIR absorption and transmittance techniques. Theoretical calculations based on the DFT and TDDFT theories were performed to examine over-all properties of the title compound. The obtained theoretical results were discussed and those are in good agreement with the experimental results. (C) 2021 Published by Elsevier B.V.