Interpretation of the 9,10-antraquinone chromophore by configuration analysis

Abstract

In order to disclose the validity of former phenomenological interpretations and rules concerning the spectral absorption feature of antraquinone dyes, electronic wave functions of 9,10-antraquinone and some derivatives have been subjected to the configuration analysis (CA). The calculations demonstrate the possibilities and limitations of the different approaches. The results enable us to make the consistent interpretation in terms of molecular fragments.