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

Chem Commun (Camb). 2015 Jul 4;51(52):10498-501. doi: 10.1039/c5cc03167b.

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.