Theoretical investigation on properties of the ground and lowest excited states of a red emitter with donor-π-acceptor structure

Abstract

The ground and excited state properties of DCDPC, particularly designed as a red emitter for organic light emitting diodes applications have been studied by means of density functional theory (DFT) and time-dependent (TD)DFT. The electronic and geometrical structures of DCDPC in acetone, tetrahydrofuran and benzene solvents are reported for the first time. The experimental absorption and fluorescence spectra are reproduced by calculations. By comparison with experimental data, insight on the performance of 10 exchange correlation functionals is also given. M06 in the frame of DFT and TDDFT with a polarizable continuum model and a medium sized basis set emerges as the most effective strategy. Beside the good agreement between the calculational and experimental spectra proving the accuracy of the strategy, the calculations allow further insights into the electronic structure for the family of isophorone-based light emitting materials with D-π-A structure, especially the electronic and geometrical structures for the excited states.