Density Functional Theoretical and Experimental investigation on L - Asparaginium Picrate-a nonlinear optical material

Abstract

An organic nonlinear optical material, L-Asperginium picrate has been successfully synthesized and by slow evaporation method, good quality single crystal was grown. The structure of LAsP was elucidated using single crystal X-ray diffraction data. For synthesized compound, the functional group was confirmed by FTIR spectral analysis. The thermal stability of the crystal was revealed by Thermogravimetric and differential thermal analyses. Density functional theory(DFT) calculations with B3LYP/6-31G(d, p) basis sets was used to determine ground state molecular geometries, vibrational frequencies The optical properties such as optical band gap and cut off wavelength of the title material were obtained from the UV–visible spectrum, the band gap (Eg) is found to be 4.5eV.