Conradie, Marrigje M.Van Rooyen, Petrus H.Conradie, Jeanet2016-08-012016-11Conradie, MM, Van Rooyen, PH & Conradie, J 2016, 'X-ray and electronic structure of tris(benzoylacetonato-κ2O,O')iron(III)', Journal of Molecular Structure, vol. 1123, pp.199-205.0022-2860 (print)1872-8014 (online)10.1016/j.molstruc.2016.06.027http://hdl.handle.net/2263/56149Solid 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.en© 2016 Elsevier B.V. All rights reserved. Notice : this is the author’s version of a work that was accepted for publication in Journal of Molecular Structure. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Molecular Structure, vol. 1123, pp. 199-205, 2016. doi : 10.1016/j.molstruc.2016.06.027.Iron(III)b-DiketoneStructureDensity functional theory (DFT)Postprint Article