Giorgina Scarduelli

Vibrational properties of inclusion complexes: The case of indomethacin-cyclodextrin

Vibrational properties of inclusion complexes with cyclodextrins are studied by means of Raman spectroscopy and numerical simulation. In particular, Raman spectra of the nonsteroidal, anti-inflammatory drug indomethacin undergo notable changes in the energy range between 1600 and 1700 cm(-1) when inclusion complexes with cyclodextrins are formed. By using both ab initio quantum chemical calculations and molecular dynamics, we studied how to relate such changes to the geometry of the inclusion process, disentangling single-molecule effects, from changes in the solid state structure or dimerization processes.

Vibrational dynamics of inclusion complexes by Raman scattering: an experimental and numerical study

Raman spectroscopy has been applied to the study of interactions involved in the formation of inclusion complexes between cyclodextrins and indomethacin. Raman spectra of free molecules and of their inclusion complexes have been recorded in the energy ranges 10–50 and 100–3500 cm−1, and significant energy shifts, intensity variations and broadening have been observed due to complexation. The experimental data have been interpreted by comparison with the results of numerical simulation.