Experimental and PCM/TD-DFT investigation on the absorption and emission spectra of a light emitting material in various solvents

► The absorption and emission properties in four solvents of an organic light emitting molecule with donor-π-acceptor structure have been studied by both experiment and theory. ► The performance of 10 exchange-correlation functionals within the framework of TDDFT/PCM is discussed. ► TD-M06 and TD-PBE0 functionals are the best methods to reproduce the experimental absorption and emission spectra as well as the Stokes shift.