Vibrational spectral studies and non-linear optical properties of L-leucine L-leucinium picrate: A Density Functional Theory approach

摘要

Single crystals of L-leucine L-leucinium picrate were grown by slow evaporation at room temperature and were characterized by X-ray powder diffraction study to confirm the crystalline nature of the synthesized compound. The optimized molecular structure, vibrational spectra and the optical properties were calculated by the Density Functional Theory (DFT) method using the B3LYP function with the 6-31G(d) basis set. Good consistency is found between the calculated results and the experimental structure, IR, and Raman spectra. The detailed interpretation of the vibrational modes was carried out. The natural bond orbital (NBO) analysis, confirms the occurrence of intermolecular hydrogen bonds that are responsible for the stabilization of the title compound, leading to high nonlinear optical (NLO) activity. The lowering in the HOMO and LUMO energy gap explains the eventual charge transfer interactions that take place within the molecules.