title: The role of magnetic-electric coupling in exciton-coupled ECD spectra: the case of bis-phenanthrenes.
abstract: 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.
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 13, I-56124 Pisa, Italy. gennaro.pescitelli@dcci.unipi.it benedetta.mennucci@dcci.unipi.it.
authors.forename: Sandro
authors.initials: S
authors.lastname: Jurinovich
authors.forename: Ciro A
authors.initials: CA
authors.lastname: Guido
authors.forename: Torsten
authors.initials: T
authors.lastname: Bruhn
authors.forename: Gennaro
authors.initials: G
authors.lastname: Pescitelli
authors.forename: Benedetta
authors.initials: B
authors.lastname: Mennucci