title: Vibrational properties of inclusion complexes: the case of indomethacin-cyclodextrin.
abstract: 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.
authors.affiliation: Dipartimento di Fisica, Università di Trento, 38050 Povo, Trento, Italy and INFM CRS-SOFT, Università di Roma "La Sapienza," 00185 Roma, Italy. rossi@science.unitn.it
authors.forename: Barbara
authors.initials: B
authors.lastname: Rossi
authors.forename: Paolo
authors.initials: P
authors.lastname: Verrocchio
authors.forename: Gabriele
authors.initials: G
authors.lastname: Viliani
authors.forename: Giorgina
authors.initials: G
authors.lastname: Scarduelli
authors.forename: Graziano
authors.initials: G
authors.lastname: Guella
authors.forename: Ines
authors.initials: I
authors.lastname: Mancini
mesh_terms: D000894:Anti-Inflammatory Agents, Non-Steroidal / Q000737:chemistry*; D002627:Chemistry, Physical / Q000379:methods*; D003505:Cyclodextrins / Q000737:chemistry*; D007213:Indomethacin / Q000737:chemistry*; D046911:Macromolecular Substances; D008956:Models, Chemical; D008958:Models, Molecular; D008962:Models, Theoretical; D008968:Molecular Conformation; D009502:Neutrons; D012984:Software; D021241:Spectrometry, Mass, Electrospray Ionization; D013059:Spectrum Analysis, Raman; D014732:Vibration; D014965:X-Rays
chemical_list: D000894:Anti-Inflammatory Agents, Non-Steroidal; D003505:Cyclodextrins; D046911:Macromolecular Substances; D007213:Indomethacin