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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dc.contributor.author	Conradie, Marrigje M.
dc.contributor.author	Van Rooyen, Petrus H.
dc.contributor.author	Conradie, Jeanet
dc.date.accessioned	2016-08-01T07:46:27Z
dc.date.issued	2016-11
dc.description.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.	en_ZA
dc.description.department	Chemistry	en_ZA
dc.description.embargo	2017-11-30
dc.description.librarian	hb2016	en_ZA
dc.description.sponsorship	South African National Research Foundation (Grant No: 93442) and the Central Research Fund of the University of the Free State, Bloemfontein, South Africa.	en_ZA
dc.description.uri	http://www.elsevier.com/ locate/molstruc	en_ZA
dc.identifier.citation	Conradie, 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.	en_ZA
dc.identifier.issn	0022-2860 (print)
dc.identifier.issn	1872-8014 (online)
dc.identifier.other	10.1016/j.molstruc.2016.06.027
dc.identifier.uri	http://hdl.handle.net/2263/56149
dc.language.iso	en	en_ZA
dc.publisher	Elsevier	en_ZA
dc.rights	© 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.	en_ZA
dc.subject	Iron(III)	en_ZA
dc.subject	b-Diketone	en_ZA
dc.subject	Structure	en_ZA
dc.subject	Density functional theory (DFT)	en_ZA
dc.title	X-ray and electronic structure of tris(benzoylacetonato-κ2O,O')iron(III)	en_ZA
dc.type	Postprint Article	en_ZA