Geometrical isomers of tris(beta-diketonato)metal(III) complexes for M = Cr or Co: Synthesis, X-ray structures and DFT study
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| dc.contributor.author | Liu, Renyuan
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| dc.contributor.author | Van Rooyen, Petrus H.
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| dc.contributor.author | Conradie, Jeanet
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| 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 |
