Theoretical characterization of the 1,3-diazaazulene molecule and its derivatives

The CASSCF/cc-pvdz approximation with all π-orbitals included into the active space followed by perturbation theory corrections was used to calculate energies of the lowest states of the azulene and 1,3-diazaazulene molecules. These results benefit rationalization the properties of the newly synthesized 1,3-diazaazulene derivatives, which are promising organic materials for optoelectronic applications.