Tris(β-diketonato)chromium(III) complexes: Effect of the β-diketonate ligand on the redox properties

• Combined electrochemical- and DFT study of tris(β-diketonato) chromium(III).
• Relationship between experimental reduction potential and DFT calculated energies.
• Relationship between experimental reduction potential and electronic parameters.

A combined quantum chemistry and electrochemistry study of a series of tris(β-diketonato)-Cr(III) complexes showed that the different electron donating properties of the R and R' groups, substituted on the 1 and 3 positions of the β-diketonate ligand (RCOCHCOR')−, largely influence the redox properties of these complexes, due to the good communication between the R and R' groups and the metal via the β-diketonato-metal conjugated system. Linear relationships were obtained between the reduction potential of the tris(β-diketonato)-Cr(III) complexes and a variety of electronic parameters used to describe the electron-donating and -withdrawing power of the R and R' groups on the β-diketonate ligand.

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