Diksha, Somasundaram, Maharaja, Ganeshan, Mathan, Samal, Satish Kumar, Dharumadurai, Dhanasekaran, Madrahimov, Sherzod, Deshwal, Akshi, Kaur, Harminder, Sinopoli, Alessandro, and Yempally, Veeranna
• Two re (I) tricarbonyl complexes (1 and 2) were obtained at high yield and the fac form. • DFT and TDDFT calculations were performed to describe the molecular geometries and the photophysics of the complexes. • Emission and lifetime of excited species were measured for both 1 and 2. • The cytotoxicity of 1 and 2 was studied against MCF-7 breast cancer cells. • DNA binding studies confirmed an intercalative mode of interaction. A mononuclear and dinuclear rhenium tricarbonyl compounds were synthesized by the one-pot condensation reaction of [ Re (CO) 5 Br], pyrrole-2-carboxaldehyde and 4‑chloro- m -phenylene diamine. The mononuclear rhenium tricarbonyl complex containing {3-(imino pyrrolyl)- 6 ‑chloro phenylamine)} ligand (IPP) with formula {[ Re (CO) 3 Br(IPP)], (1) , was obtained by refluxing stoichiometric quantities of amine, aldehyde and rhenium metal precursor in methanol solution. Similarly, dinuclear rhenium tricarbonyl compound {[ Re (CO) 3 Br] 2 (BIPP)], BIPP = bis-{1,3-(imino pyrrolyl)- m -chlorophenyl)}, (2) has been synthesized by refluxing appropriate amounts of aldehyde, and rhenium metal precursor in the presence of one equivalent of amine ligand. Compounds 1 and 2 were characterized by FT-IR, 1H NMR, and UV–Vis spectroscopy, elemental analysis, and mass spectrometry. The luminescence properties of the formed complexes were studied in solution at room temperature, revealing an extended lifetime for the dinuclear complex 2 in comparison to 1. DFT calculations for the optimized structures helped to understand the geometry of the complexes, whereas TD-DFT revealed the vertical transitions responsible for the photophysical properties of the complexes. The cytotoxicity of such complexes against MCF-7 breast cancer has been also reported, revealing a dose-dependent growth inhibition attributed to a DNA-intercalating mode of binding for both complexes. The pronounced effect of the two metals on the cytotoxic studies and lifetime of the excited species were investigated. The greater intercalation ability of the complex 2 in comparison to complex 1 obtained from circular dichroism studies also indicates the greater efficacy of Re complex 2. [Display omitted] [ABSTRACT FROM AUTHOR]