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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Date
Authors
Liu, Renyuan
Van Rooyen, Petrus H.
Conradie, Jeanet
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
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 .
Description
Keywords
Chromium(III), Cobalt(III), b-Diketone, Structure, Density functional theory (DFT)
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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.