FT-IR and Raman spectra and DFT calculations on bis(L-histidinato)nickel(II) monohydrate

• FT-IR and Raman investigations of bis(L-hisidinato)nickel(II) monohydrate.
• Optimized geometry and vibrational frequencies by Density Functional Theory (DFT).
• Complete vibrational analysis in terms of the Potential Energy Distribution (PED).

In this work the Fourier transform infrared and the Raman spectra of bis(L-hisidinato)nickel(II) monohydrate were recorded at room temperature. Optimized geometry and vibrational frequencies were obtained by means of Density Functional Theory (DFT). Experimental and theoretical vibrational spectra were compared and a complete analysis of the modes was done in terms of the Potential Energy Distribution (PED).