X-ray and electronic structure of tris(benzoylacetonato-κ2O,O′)iron(III)

•First crystal structure of tris(benzoylacetonato-κ2O,O′)metal(III).•Electronic structure of fac and mer [Fe(CH3COCHCOPh)3].•Electronic configuration of [Fe(β-diketonato)3] dxy1dxz1dyz1dz21dx2-y21.•Orbitals ordering in octahedral ligand field dxy < dyz ≈ dxz < dz2 ≈ dx2-y2.

Solid state crystal data of d5 tris(benzoylacetonato-κ2O,O′)iron(III), [Fe(ba)3], are presented. The mer isomer crystallized in the solid state. Density functional theory calculations show that both fac and mer isomers of [Fe(ba)3] can exist. Both fac and mer [Fe(ba)3] are high spin d5 complexes with the same ordering of the d-based molecular orbitals in order of increasing orbital energy, namely dxy < dyz ≈ dxz < dz2 ≈ dx2-y2.

Graphical abstractGeometry and electronic structure of d5 Tris(β-diketonato)iron(III).Figure optionsDownload full-size imageDownload as PowerPoint slide