Six new Re(I) complexes of the general formula [ReCl(CO)3(4′-R-terpy-κ2N)] with 2,2′:6′,2′′-terpyridine-based ligands have been synthesized and characterized by IR, NMR (1H and 13C), UV-Vis spectroscopy and single crystal X-ray analysis. The luminescent properties of [ReCl(CO)3(4′-R-terpy-κ2N)] were studied in solution and solid state, at 298 and 77 K, respectively. To obtain detailed insight into the electronic structures and spectroscopic properties of [ReCl(CO)3(4′-R-terpy-κ2N)], the density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were performed. Also, the suitability of this class of materials for being applied in organic light emitting diodes (OLEDs) has been preliminarily tested.
