Molecular geometry and excited electronic states : Part VII. Theoretical study on conformational geometries and the dual fluorescence of styrene

Equilibrium molecular geometries of styrene in the electronic S₀, S₁, and S₂, states have been calculated within the scope of the adiabatic approximation by minimization of the total energy with respect to all molecular coordinates. Besides the most stable planar structures, some further conformers twisted about the single and/or double bonds have been found. An interpretation of the styrene dual fluorescence is given using these results.