Theoretical and Experimental studies on nonlinear optical L-phenylalaninium maleate

Abstract

Good quality single crystals of L-phenylalaninium maleate (LPM) were grown successfully by slow evaporation technique. The grown crystal was subjected to powder X-ray diffraction study at room temperature. From the powder XRD studies it was observed that the crystal belongs to monoclinic crystal system having non-centrosymmetry with P21 space group. Quantum chemical Density functional theoretical (DFT) computations were performed and the optimized structure parameters of LPM molecule calculated by DFT (B3LYP) level with 6-31G (d,p) basis set were obtained. The optical absorption spectrum is used to study various linear optical parameters as a function of incident photon energy. It is found that LPM is a suitable material for NLO applications. HOMO-LUMO calculations were performed and the energy band gap was obtained.