Vibrational properties of ibuprofen-cyclodextrin inclusion complexes investigated by Raman scattering and numerical simulation

The modifications to the vibrational spectra produced by inclusion into cyclodextrins on the vibrational spectra of of the non-steroidal anti-inflammatory drug ibuprofen, by inclusion into cyclodextrins have been investigated by means of Raman scattering and numerical simulation. These changes are discussed and explained by comparison with the theoretical vibrational wavenumbers frequencies and Raman intensities obtained by quantum and classical numerical simulations, disentangling the effects directly related to the complexation process, from those to be ascribed to non-covalent dimerization of ibuprofen due to hydrogen bonding. Copyright (C) 2008 John Wiley & Sons, Ltd.