Novel Re(I) tricarbonyl coordination compound of 5-amino-1,10-phenanthroline - Synthesis, structural, photophysical and computational studies

A novel tricarbonyl rhenium(I) coordination compound of 5-amine-1,10-phenanthroline has been synthesized and fully characterized by IR, NMR (1H and 13C), UV-vis spectroscopy and single crystal X-ray analysis. The luminescent properties of [ReCl(CO)3(NH2-phen)] were studied in solution at 298 and 77 K and compared with the free ligand. To get detailed insight into the electronic structure and spectroscopic properties of [ReCl(CO)3(NH2-phen)], the density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations were performed.