Vibrational and Homo-Lumo Analysis of L - Aspararginium Tartrate by Density Functional Theory

摘要

L - Aspararginium Tartrate (LAsT), a semi organic nonlinear optical material was synthesized by slow solvent evaporation technique. Fourier transform infrared (FT-IR) spectroscopic studies were performed for identifying different functional groups present in the compound and was compared with the theoretical data obtained from DFT studies. Non-linear optical (NLO) behavior of the LAsT was investigated by the determination of the dipole moment u and the hyper polarizability (3 obtained by B3LYP/6-31G (d, p) method. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) with frontier orbital gap were presented.