Synthesis, X-Ray crystal structure, vibrational and optical properties of a new organic-inorganic hybrid material 2,6-diaminopyridinium nitrate

The supramolecularstructure of the new hybrid material with formula [C5H8N3]NO3 wasdetermined by singlecrystal X-Ray diffraction. It crystallizes in the monoclinic system, space groupP21.The stability of the supramolecularstructure wasensured by hydrogen bonding contacts N - HMIDLINE HORIZONTAL ELLIPSISO and by & pi;MIDLINE HORIZONTAL ELLIPSIS & pi; interactions between the aromatic rings of 2,6-diaminopyridinemolecules.The Infrared and Ramanspectra were recorded, confirming the existence of vibrational modes thatcorrespond to the organic and inorganic groups. Thethermal study (TGA) proved the stability of the crystal up to 180 degrees C.The Hirshfeldanalysisresultsshow that in all potentialmolecular contacts, the OMIDLINE HORIZONTAL ELLIPSISH/HMIDLINE HORIZONTAL ELLIPSISOconstitutes the most important interaction in the crystal (41.3%).Experimental (UV-Visible absorption) and theoretical (TDDFT) investigations of the opticalproperties of the compound confirmeditssemiconductingproperties by revealing a direct optical bandgap at 4.8 eV.Finally, photoluminescence measurementindicatesthat the synthesizedmaterialmanifests luminescence property in itssolid state.