A combined experimental and theoretical studies of two new decavanadatet: (C6N2H9)4[H2V10O28]·4H2O and (C7H9NF)4[H2V10O28]·2H2O

Abstract

Two novel organic-inorganic decavanadate materials with protonated amines were prepared from acidified aqueous solution and characterized by single crystal X-Ray diffraction, thermogravimetric analysis and IR spectroscopy. (C6N2H9)4[H2V10O28]·4H2O (I) and (C7H9NF)4[H2V10O28]·2H2O (II), were isolated in single-crystal form. For both compounds, the crystal packing is governed by the formation of various non-covalent intermolecular forces between decavanadate anions, organic cations and water molecules. For both compounds, Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to in the crystal packing for both compounds are from O⋅⋅⋅H/H⋅⋅⋅O and H⋅⋅⋅H bonds. Furthermore, topological study of weak non-covalent interactions properties was theoretically carried out using DFT. The determined HOMO and LUMO levels were to estimate the charge transfer within the structure. The photoluminescence properties and UV–Vis absorption spectra have also been investigated. Both (I) and (II) possess photoluminescence properties and produce blue and green emissions, respectively, upon irradiation with violet light.