Molecular structure, vibrational spectra and nonlinear optical properties of l-Valine Hydrobromide: DFT study

FT-IR and Raman spectra of the nonlinear optical material l-Valine Hydrobromide crystal have been recorded and analyzed. The equilibrium geometry, bonding features and the harmonic vibrational wavenumbers of LVB have been calculated with the help of density functional theory (DFT) calculation. The lowering of NH stretching wavenumber indicates the formation of NH⋯Br hydrogen bonding. The calculated First order hyperpolarizability value shows that LVB is the potential candidate for the NLO applications. The electronic effects and the hydrogen bonding were explained using natural bond orbital analysis.