Experimental and calculated vibrational and electronic circular dichroism spectra of 2-Br-hexahelicene.
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.
Abbate
Sergio
S
Dipartimento di Scienze Biomediche e Biotecnologie, Università di Brescia, Viale Europa 11, 25123 Brescia, Italy. abbate@med.unibs.it
Lebon
France
F
Longhi
Giovanna
G
Fontana
Francesca
F
Caronna
Tullio
T
Lightner
David A
DA
D002942:Circular Dichroism; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D011083:Polycyclic Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D014732:Vibration
D011083:Polycyclic Compounds; C031660:helicenes