Structural, computational and Hirshfeld surface analysis of a proton transfer crystal, amino (2-(propan-2-ylidene) hydrazinyl) methaniminium picrate

Single crystals of amino (2-(propan-2-ylidene) hydrazinyl) methaniminium picrate (APHMP) were grown and crystallized at room temperature by slow evaporation-solution growth technique. The structure of the APHMP was confirmed by single crystal X-ray diffraction analysis and various spectroscopic techniques like FT-IR, 1H and 13C NMR. The optical quality of the crystal was evaluated through UV-vis absorption, UV-vis-NIR transmittance, photoluminescence. The compound was thermally stable up to 203 °C. The molecular structure was optimized using B3LYP method using 6-311G(d,p) basis set. The energy gap between HOMO and LUMO in APHMP is 3.46 eV.