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

• Published in: Journal of molecular structure 2023-01, Vol.1271, p.134084, Article 134084
• Main Authors: Dinagaran, S., Gajendiran, J., Raj, S. Gokul, Gnanam, S.
• Format: Article
• Language: English
• Subjects: Electrical responses; Single crystals; Structural characterization, Optical properties; Thermal analysis, Mechanical properties
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2022.134084

•4-Aminoantipyrine (4-AAP) was grown using solvent assisted followed by the solvent slow evaporation method under ambient conditions.•Structural, optical, NLO and thermo-mechanical studies, and their significant results are discussed in detail.•The electrical conductivity and dielectric behavior of the 4-AAP crystal change with respect to the increasing applied frequency were discussed in detail.•The optimized geometry structure, vibrational bands, optical band, molecular electrostatic potential, and Mulliken atomic charge population of the 4-AAP were examined through DFT techniques. 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. [Display omitted]