¦° Conjugated Organic Matter And Luminescence Properties Of Organic Complexes Of Iridium

Structures, ionization potentials, electron affinities, absorption and emission properties of two families of Ï€-conjugated oligomers and a series of Ir(III) complexes are studied by the quantum chemical methods. The ground and excited state geometry structures of the neutral molecules are optimized by DFT and CIS method. It is indicated that the structures are near planar and these planar geometries are hardly perturbed by the increasing of the unit number. Base on the structures of ground and excited states, we investigate the absorption and emission spectra using TD-DFT method. The lowest-lying absorption are assigned to Ï€â†'Ï€~* transition and the lowest-energy emission are attributed to Ï€~*â†'Ï€ transition. Furthermore, the absorption and emission spectra of the iridium (â…¢) complexes in tetrahydrofuran (THF) solution are studied by TD-DFT method associated with PCM model. The results show that the lowest-lying absorption is described as MLCT, the lowest-energy phosphorescent emission is assigned to ~3MLCT...