Rhenium(I) carbonyl complex of 4,7-diphenyl-1,10-phenanthroline–Spectroscopic properties, X-Ray structure, theoretical studies of ground and excited electronic states

The paper presents structural studies of the tricarbonyl complexes incorporating 4,7-diphenyl-1,10-phenanthroline (dpphen) - [Re(CO)3(dpphen)Cl]2·Me2CO (1) and [Re(CO)3(dpphen)Cl] (2). The absorption and emission spectra of [Re(CO)3(dpphen)Cl] were discussed with the aid of DFT and time-dependent TD-DFT theories. The theoretical studies reveal mixing between the singlet (S1) and triplet (T1) excited states of MLCT character.

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► Two rhenium(I) carbonyls of 4,7-diphenyl-1,10-phenanthroline were obtained.
► The complexes were identified by IR, UV–Vis, NMR spectroscopy and X-ray.
► The absorption and emission spectra were investigated by DFT and TD-DFT.