Quantum Chemistry Study on Several Fused Ring Arene EL Materials

A theoretical study on several fused ring arene electroluminescent (EL) materials by semi-empirical AMI is given. Conformation analysis has been carried out for compound EL-2. The conformation with the lowest energy is obtained. For all optimal configurations,there is no imaginary frequence in vibrational analysis. On this basis, the electronic spectra have been calculated by CIS. The relation between CIS configuration number and wave length λ is also discussed. All calculated results are basically consistent with experimental values.