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

► Red emitter DCDPC is studied by density functional theory (DFT) and time dependent (TD)DFT. ► The electronic and geometrical structures for the ground and first excited state are given. ► The experimental absorption and fluorescence spectra are reproduced by calculations. ► The performance of 10 exchange-correlation functionals is given. ► M06 emerges as the most effective functionals.