Theoretical structural and experimental vibrational study of niobyl nitrate

We have prepared niobyl nitrate, Nb(NO 3) 3 and characterized it by infrared and Raman spectroscopies. The Density functional theory (DFT) has been used to study its structure and vibrational properties. We have made a comparative work for this compound to evaluate not only the best level of theory but also the best basis set to be used to reproduce the experimental wavenumbers. These calculations gave us a precise knowledge of the normal modes of vibration taking into account the type of coordination adopted by nitrate groups of this compound as monodentate and bidentate ligands. The calculated harmonic vibrational frequencies for niobyl nitrate are consistent with the experimental vibrational spectra. An assignment of the observed spectral features is proposed. The nature of the Nb O and Nb ← O bonds and the topological properties of electronic charge density in the compound were systematically and quantitatively investigated by means of Natural Bond Order (NBO) and the Bader’s Atoms in Molecules theory (AIM), respectively.