Title
Electronic and vibrational circular dichroism spectra of (R)-(−)-apomorphine
Author
Sergio Abbate, Giovanna Longhi, France Lebon, MatteoTommasini
Year
2012
Journal
Chemical Physics
Abstract
Apomorphine is a chiral drug molecule; notwithstanding its extraordinary importance, little attention has been paid to the characterization of its chiroptical properties. Here we report on its electronic circular dichroism (ECD) spectra, recorded in methanol and water, and vibrational circular dichroism (VCD) in methanol and dimethyl sulfoxide (DMSO) solutions. Density functional theory (DFT) calculations have allowed us to interpret the spectra and to evaluate the role of possible conformations, charge-states and interactions with counter ions.
Instrument
FVS-4000
Keywords
Vibrational circular dichroism, Apomorphine, Density functional theory (DFT) calculations, Electronic circular dichroism (ECD), Solvent effects, Intramolecular hydrogen bond