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

Conradie, Marrigje M.; Van Rooyen, Petrus H.; Conradie, Jeanet

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

Conradie, Marrigje M.; Van Rooyen, Petrus H.; Conradie, Jeanet

URI: http://hdl.handle.net/2263/56149

Date: 2016-11

Abstract:

Solid 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.

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