Synthesis, Vibrational Spectroscopy, Thermal Analysis, Non-Linear Optical Properties and DFT Calculation of a Novel L-Phenylalanine Maleic Acid Single Crystals

Optically good quality new crystal of L-Phenylalanine maleic acid (LPM) was grown by slow evaporation technique. The crystalline nature of grown crystal is confirmed by X-ray diffraction analysis. Density functional theory (DFT) computations using (B3LYP) level with 6-31G (d,p) basis set gives optimized structure parameters of LPM molecule. Molecular energy gap of LPM was found by HOMO-LUMO analysis. Theoretically calculated vibrational frequencies are compared with experimentally obtained FT-IR frequencies. Optical absorption spectrum was recorded for the given crystal. Thermal stability and SHG studies were carried out for the grown crystal.