Structural characterization of solid-state materials often requires the cooperation of methods, in order to be as complete as possible in the description of the system of interest.

The aim of this talk is to show the combination between spectroscopy and DFT in the characterization of solid-state materials. Various examples will be considered, differing in the subject of interest, spectroscopic technique and theoretical modelling chosen.

This talk can be divided in three parts, according to the spectroscopic properties considered.

In the first part, the combination vibrational spectroscopy/DFT for structural characterization will be considered. The analysed systems are alkaline-earth fluorohalides and borohydrides.

Alkaline-earth fluorohalides are receiving significant attention since, once doped, they have several practical applications, as, for example, X-Ray storage phosphors and pressure sensor. The study of their crystallographic and spectroscopic properties will be presented, taking into account the effects of pressure and temperature.

Borohydrides are also well studied compounds, since their possible application as hydrogen storage materials. The contribution of vibrational spectroscopy/DFT to their structural characterization is mainly in the resolution of the crystallographic position of the H atoms, compensating the limitation of the X-Ray diffraction technique.

In the second part of the talk, the contribution of the NMR spectroscopy will be considered. The application of NMR spectroscopy and DFT calculation will be applied to the surface determination of the Ziegler-Natta pre-catalyst composed by TiCl4 supported on MgCl2 in presence of EtOH. In particular, the variation of the 13C and 1H chemical shift of the CH2 groups was analysed, in order to determine the different ways in which EtOH can interacts with the surface.

Finally, the information obtained from the application of XANES spectroscopy/DFT on W complexes will be discussed.