Molecular geometry and excited electronic states : Part XIII. Conformational geometries of 9,10-diphenyl anthracene in different electronic states and its electronic spectral behaviour

The conformational geometries of 9,10-diphenyl anthracene in the S₀, S₁, and T₁ electronic states determined by means of the Warshel—Karplus method are presented. Based on the theoretical equilibrium geometries of the con- and dis-twisted conformations the calculated electronic transition energies and oscillator strengths are used for an interpretation of the electronic spectral behaviour in absorption and fluorescence. The corresponding theory-experiment comparison performed is satisfactory.