Synthesis, Crystal structure, Optical, Dielectric properties and Theoretical calculations of L-Phenylalanine Maleic Acid for Nonlinear Optical Applications

Abstract

Single crystals of L-phenylalanine maleic acid [LPM] with reasonable size have been grown by slow evaporation solution growth method. Quantum chemical calculation of L-phenylalanine maleic acid [LPM] was carried out by using DFT/B3LYP/6-31þG(d,p) method. The powder X-ray diffraction pattern was recorded and indexed. Both the experimental and theoretical vibrational spectrum validates the presence of functional groups. Polarizability, first order hyperpolarizability and the electric dipole moment values have been computed theoretically. TG/DTA analysis has been employed to understand the thermal and physio-chemical stability of the title compound. Frequency conversion property of the crystal was tested by Kurtz and Perry method. Dielectric constant and dielectric loss of picolinium maleate are measured in the frequency range from 50 Hz to 5 MHz at room temperature. Optical absorption behavior of the grown crystal was examined by recording the optical spectrum and band gap energy was also estimated. The calculated HOMO and LUMO energy shows the charge transfer nature of the molecule.