Excimer Formation with Polar Molecules: Oxazole and Oxadiazole Derivatives

Abstract

Experimental results, concerning excimer formation with oxazole and oxadiazole derivatives, are used to test the theory of intermolecular interaction in excimers based on configuration interaction between molecular exciton and charge resonance states. SCF molecular orbitals are computed and used to obtain the approximate energies of the molecular exciton and charge resonance states. The polar nature of the considered molecules is taken into account. A clear correlation between the relative location of the interacting states and the ability to form an excimer is found, which strongly supports the above‐mentioned theory.