The equilibrium structure of the mauveines has been studied with the density functional theory. The molecular framework consists of a planar diaminophenazine with a centrally appended perpendicular phenyl ring and a laterally bound twisted aminophenyl group. Of the three aromatic fragments, it is only the aminophenyl part that exhibits a conformational flexibility around the C(phenazine)-N-C(phenyl) bonds. The electronic absorption spectra have been examined using hybrid time-dependent density functional theory. The pi -> pi* excitations, mainly occurring in the phenazine moiety, are the major contributors to the strong absorption bands. Intramolecular pi-charge transfer from the appended phenyl rings to the phenazine nucleus give rise to weakly-allowed transitions. (C) 2008 Elsevier B.V. All rights reserved.