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