title: Experimental and calculated vibrational and electronic circular dichroism spectra of 2-Br-hexahelicene.
abstract: The vibrational circular dichroism (VCD) and IR absorption spectra of the (-)-enantiomer of 2-Br-hexahelicene have been measured and interpreted by use of density functional theory (DFT) calculations. From time dependent DFT calculations we also interpret the electronic circular dichroism (ECD) spectra of 2-Br-hexahelicene. We compare the calculated IR, VCD and ECD spectra to the corresponding calculated data of hexahelicene and 2-aza-hexahelicene; for the last compound we also recorded the ECD spectra. Comparison with current literature allows an insight to be gained on the meaning and usefulness of some VCD features.
authors.affiliation: Dipartimento di Scienze Biomediche e Biotecnologie, Università di Brescia, Viale Europa 11, 25123 Brescia, Italy. abbate@med.unibs.it
authors.forename: Sergio
authors.initials: S
authors.lastname: Abbate
authors.forename: France
authors.initials: F
authors.lastname: Lebon
authors.forename: Giovanna
authors.initials: G
authors.lastname: Longhi
authors.forename: Francesca
authors.initials: F
authors.lastname: Fontana
authors.forename: Tullio
authors.initials: T
authors.lastname: Caronna
authors.forename: David A
authors.initials: DA
authors.lastname: Lightner
mesh_terms: D002942:Circular Dichroism; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D011083:Polycyclic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D014732:Vibration
chemical_list: D011083:Polycyclic Compounds; C031660:helicenes