title: Influence of chirality on vibrational and relaxational properties of (S)- and (R,S)-ibuprofen/methyl-β-cyclodextrin inclusion complexes: an INS and QENS study.
abstract: In this paper, we analyze the internal picosecond dynamics of enantiomeric ((S)-) and racemic ((R,S)-) ibuprofen (IBP), when forming inclusion complexes, in solid state, with methyl-β-cyclodextrin (Me-β-CD), by inelastic and quasi elastic neutron scattering. The study was aimed at understanding, by the analysis of the vibrational and relaxational properties of the inclusion complexes also with respect to the single components, if and how the differences in the structural properties of the hydrogen bond (HB) network of (S)- and (R,S)-IBP can have influence on the complexation process triggered by "host-guest" interactions, whose detailed knowledge is retained as a prerequisite for enantiodiscrimination. From the results, a similar complexation mechanism for (S)- and (R,S)-IBP is argued, with a preferred penetration mode involving the isopropyl group of IBP.
authors.affiliation: Dipartimento di Fisica e di Scienze della Terra, Università di Messina and CNISM UdR Messina , Viale Ferdinando Stagno D'Alcontres 31, 98166 Messina, Italy.
authors.forename: Vincenza
authors.initials: V
authors.lastname: Crupi
authors.forename: Graziano
authors.initials: G
authors.lastname: Guella
authors.forename: Stéphane
authors.initials: S
authors.lastname: Longeville
authors.forename: Domenico
authors.initials: D
authors.lastname: Majolino
authors.forename: Ines
authors.initials: I
authors.lastname: Mancini
authors.forename: Alessandro
authors.initials: A
authors.lastname: Paciaroni
authors.forename: Barbara
authors.initials: B
authors.lastname: Rossi
authors.forename: Valentina
authors.initials: V
authors.lastname: Venuti
mesh_terms: D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D007052:Ibuprofen / Q000737:chemistry*; D007536:Isomerism; D008968:Molecular Conformation; D033363:Neutron Diffraction; D012399:Rotation; D013057:Spectrum Analysis; D014732:Vibration; D047392:beta-Cyclodextrins / Q000737:chemistry*
chemical_list: D047392:beta-Cyclodextrins; C108732:methyl-beta-cyclodextrin; D007052:Ibuprofen