Cyclic voltammetry, relativistic DFT calculations and biological test of cytotoxicity in walled-cell models of two classical rhenium (I) tricarbonyl complexes with 5-amine-1,10-phenanthroline

What is it about?

fac-[Re(CO)3(5-amine-1,10-phenanthroline)Cl or Br] (D1and D2)were synthesized and characterized. D2 was obtained by al alternative method. The electrochemical reaction mechanisms of both D1and D2corresponded to EEC for reduction, and ECE for oxidation. Moreover, geometry, electronic, and luminescent properties were analyzed by relativistic DFT and TD-DFT calculations. We determined the lability of ‒Cl and ‒Br by a Morokuma–Ziegler analysis.We found that these compounds were less toxic than the ligand alone, and it depends on the cell model tested, where bacteria seem to be more susceptible than yeasts.

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Why is it important?

In this work, we synthesized two classical neutral rhenium (I) tricarbonyl complexes, D1and D2. In both cases, we determined that the facisomers are strongly favored, indicating that this kind of compounds can be obtained by synthesis different methods. Regarding the emission, both D1and D2present a LMCT involving a π orbital (LUMS a1/2*) located on the phenNH moiety and HOMS (a1/2) orbital of Re atom. Thus, the emission is a mixture of the triplet (96%) and the singlet state (4%). we found that the electrochemical reaction mechanisms of both D1and D 2corresponded to EEC and ECE pathway for reduction and oxidation processes, respectively. Finally, D1and D2were less toxic than the phenNH ligand alone. Moreover, cytotoxicity of these compounds depends on the cell model tested, where bacteria seem to be more susceptible than yeasts.

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