Decavanadate salts of piperidine and triethanolamine: A combined experimental and theoretical study

Two novel decavanadate salts with organic cations, (C5H12N)4[H2V10O28]·3.25H2O (I) and (C6H12N(OH)3)2[H4V10O28]·10H2O (II), have been synthesized in aqueous solution characterized by IR, UV–Vis spectroscopies, EDX-SEM single crystal X-Ray diffraction completed DFT calculations. The asymmetric unit of is composed one [H2V10O28]4−, four piperidinium cations water molecules. structures (II) based on cluster, two triethanolaminum (TEAH)+ ten cohesion the packing both compounds provided a complex network NH ··· O, Ow-H ···O OH hydrogen bonds involving molecules as well vander Waals interactions for connection between IR spectra confirmed presence (V10O28)6− groups diffuse reflectance spectrum shows that these exhibit semiconducting behavior an optical band gap 2.22 eV 2.13 eV, respectively compound (II). Furthermore Hirshfeld surface analysis shed more light intermolecular occurring crystals structure-properties relationships.