X-ray and electronic structure of tris(benzoylacetonato-κ2O,O')iron(III)
01 Aug 2016Solid state crystal data of d5 tris(benzoylacetonato-k2O,O0)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 z dxz < dz2 z dx2-y2.
| Authors: | Conradie, Marrigje M., Van Rooyen, Petrus H., Conradie, Jeanet |
| Institution: | University of Pretoria |
| Keywords: | Iron(III), b-Diketone, Structure, Density functional theory (DFT), Iron(III), b-Diketone, Structure, Density functional theory (DFT), Iron(III), b-Diketone, Structure, Density functional theory (DFT), Iron(III), b-Diketone, Structure, Density functional theory (DFT), Iron(III), b-Diketone, Structure, Density functional theory (DFT), Iron(III), b-Diketone, Structure, Density functional theory (DFT), Iron(III), b-Diketone, Structure, Density functional theory (DFT), Iron(III), b-Diketone, Structure, Density functional theory (DFT), Iron(III), b-Diketone, Structure, Density functional theory (DFT) |