Growth, physico-chemical properties, opto-electrical characteristics, thermo-mechanical and DFT studies of 4-aminoantipyrine single crystals

The aim of this work was to grow organic single crystals of 4-Aminoantipyrine (4-AAP) under ambient conditions, using a solvent slow evaporation method, and then to investigate the crystal structure, optical band gap, optical transmittance behavior, second harmonic generation efficiency, thermal
stability, material rigidity, and dielectric responses for opto-electrical based device applications. The powder X-ray diffraction (XRD) and single crystal XRD analyzes revealed the hexagonal crystal structure and lattice parameter values of the as-grown 4-AAP. The respective molecular vibration
bands and functional groups of the as-grown 4-AAP were identified using the experimental and theoretical FT-IR analysis. The optical absorption and transmittance spectrum of the 4-AAP single crystals revealed good transparency throughout the visible region. The non-linear optical (NLO)
characteristics of the 4-AAP crystals were tested using the Kurtz and Perry powder technique. Thermal
gravimetric (TGA) and differential thermal analysis (DTA) were used on the as-grown crystals, to determine their weight loss and heat absorption/release process. The hardness vs load plot can be used to determine the hardness values and response of the hard as-grown 4AAP crystals under the influence of load. The electrical conductivity and dielectric behavior of the 4-AAP crystals changed as the applied frequency increased. Computational techniques were used to investigate the 4-AAP's optimized geometrical structure, theoretical optical band, molecular electrostatic potential, and Mulliken atomic charge population.