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.
Rossi
Barbara
B
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
Verrocchio
Paolo
P
Viliani
Gabriele
G
Scarduelli
Giorgina
G
Guella
Graziano
G
Mancini
Ines
I
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
D000894:Anti-Inflammatory Agents, Non-Steroidal; D003505:Cyclodextrins; D046911:Macromolecular Substances; D007213:Indomethacin