Growth, spectroscopic, optical, thermal, dielectric and DFT studies of ammonium picrate: a nonlinear optical crystal

Abstract

Nonlinear optical (NLO) single crystal of ammonium picrate was grown by slow evaporation solution growth technique at room temperature. The cell parameters of the grown crystal were estimated by single crystal X-ray diffraction analysis. The presence of functional groups was identified from Fourier transform infrared spectrum. The transmission spectrum of this crystal shows that the lower cut-off wavelength lies at 368 nm. Thermal analysis was performed to study the thermal stability of the grown crystal. The dielectric constant and loss measurements were made as a function of temperature. Density functional theory calculations have been performed to evaluate IR spectrum, NLO property, HOMO–LUMO gap and molecular electrostatic potential of the title compound.