Theoretical studies on the spectroscopy of the 7‐azaindole monomer and dimer

The absorption and the emission spectra, both fluorescence and phosphorescence, of the 7‐azaindole molecule have been studied by means of the complete active space (CAS) SCF method and multiconfigurational second‐order perturbation theory (CASPT2). Excitation energies, oscillator strengths, dipole moments, transition dipole moments, and their directions have been computed and the results compared to those of analogous molecules such as indene, indole, and benzimidazole, to get a homogeneous picture of the photophysics of the systems. The absorption and emission of the 7‐azaindole dimer and its related tautomer have also been computed in order to get further insight into the double fluorescence phenomenon, which was first observed in highly concentrated media.