Inside new materials: an experimental numerical approach for the structural elucidation of nanoporous cross-linked polymers

An integrated experimental-numerical approach, based on vibrational spectroscopy techniques and quantum chemical computation methods, has been here implemented and tested on a new class of cyclodextrin-based cross-linked polymers, namely, cyclodextrins nanosponges. By the simultaneous quantitative analysis of FTIR-ATR and Raman spectra in the frequency domains between 1650-1800 and 3000-3700 cm(-1), we individuated reliable physical descriptors directly connected to the cross-linking degree of the polymeric matrices. The comparison between the experimental data and the results of the quantum chemical simulations provided structural information on the involvement of the cyclodextrin chemical groups during the polymerization process. This proposed experimental numerical approach appears to be of general application for the investigation of amorphous polymeric matrices of interest for technological application, for which the use of other experimental techniques is seriously hampered by the low or absent level of crystallinity.