Geometrical isomers of tris(beta-diketonato)metal(III) complexes for M = Cr or Co: Synthesis, X-ray structures and DFT study

Liu, Renyuan; Van Rooyen, Petrus H.; Conradie, Jeanet

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dc.contributor.author	Liu, Renyuan
dc.contributor.author	Van Rooyen, Petrus H.
dc.contributor.author	Conradie, Jeanet
dc.date.accessioned	2016-06-09T08:03:11Z
dc.date.issued	2016-06
dc.description.abstract	Solid state crystal data of three tris(b-diketonato)metal(III) complexes (M = Cr or Co), representative of the three different molecular symmetries that these complexes can obtain, namely D3, C3 or C1 symmetry, are presented and compared with related experimental structures. Density functional theory calculations show that both fac and mer isomers of tris(b-diketonato)metal(III) complexes containing unsymmetrical b-diketonato ligands can exist, in agreement with experimental NMR data. The orbital ordering for both the S = 3/2 [Cr(acac)3] and S = 0 [Co(acac)3] (Hacac = acetylacetone) complexes in order of increasing orbital energy is: dxy < dxz; dyz < dz2 ; dx2 y2 .	en_ZA
dc.description.department	Chemistry	en_ZA
dc.description.embargo	2017-06-30
dc.description.librarian	hb2016	en_ZA
dc.description.sponsorship	South African National Research Foundation 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/ica	en_ZA
dc.identifier.citation	Liu, RY, Van Rooyen, PH & Conradie, J 2016, 'Geometrical isomers of tris(beta-diketonato)metal(III) complexes for M = Cr or Co: Synthesis, X-ray structures and DFT study', Inorganica Chimica Acta, vol. 447, pp. 59-65.	en_ZA
dc.identifier.issn	0020-1693 (print)
dc.identifier.issn	1873-3255 (online)
dc.identifier.other	10.1016/j.ica.2016.03.019
dc.identifier.uri	http://hdl.handle.net/2263/52920
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 Inorganica Chimica Acta. 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 Inorganica Chimica Acta, vol. 447, pp. 59-65, 2016. doi : 10.1016/j.ica.2016.03.019.	en_ZA
dc.subject	Chromium(III)	en_ZA
dc.subject	Cobalt(III)	en_ZA
dc.subject	b-Diketone	en_ZA
dc.subject	Structure	en_ZA
dc.subject	Density functional theory (DFT)	en_ZA
dc.title	Geometrical isomers of tris(beta-diketonato)metal(III) complexes for M = Cr or Co: Synthesis, X-ray structures and DFT study	en_ZA
dc.type	Postprint Article	en_ZA