The role of magnetic–electric coupling in exciton-coupled ECD spectra: the case of bis-phenanthrenes

S Jurinovich, CA Guido, T Bruhn, G Pescitelli… - Chemical …, 2015 - pubs.rsc.org
Chemical Communications, 2015pubs.rsc.org
Apparent exceptions to the exciton chirality method may arise for chromophores undergoing
transitions which are both electric-and magnetic-dipole allowed, for example bis-
phenanthrenes. We present a computational approach to calculate exciton-coupled CD
spectra based on a quantum-mechanical description of the excitonic parameters, which also
includes the solvent effects.
Apparent exceptions to the exciton chirality method may arise for chromophores undergoing transitions which are both electric- and magnetic-dipole allowed, for example bis-phenanthrenes. We present a computational approach to calculate exciton-coupled CD spectra based on a quantum-mechanical description of the excitonic parameters, which also includes the solvent effects.
The Royal Society of Chemistry