Chiyindiko, EmmieMalan, F.P. (Frederick)Langner, Ernst H.G.Conradie, Jeanet2019-11-042019-12Chiyindiko, E., Malan, F.P., Langner, E.H.G. et al. 2019, 'Conformational study of [Cu(CF3COCHCO(C4H3X))2] (X = O or S), a combined experimental and DFT study', Journal of Molecular Structure, vol. 1198, art. 126916, pp. 1-7.0022-2860 (print)1872-8014 (online)10.1016/j.molstruc.2019.126916http://hdl.handle.net/2263/72109To date, only the trans isomers of [Cu(β-diketonato)2] complexes are isolated in the solid state. Both experimental solid state structures and density functional theory (DFT) calculations show that for [Cu(CF3COCHCO(C4H3X))2] complexes, the trans-2 conformer with X pointing towards the methine H of the β-diketonato ligand is obtained when X = O (complex 1). However, for X = S (complex 2), the trans-1 conformer with X pointing away from the methine H of the β-diketonato ligand, as well as the trans-2 conformer are possible, with trans-1 as the main conformer. A natural bond orbital (NBO) study provided new insights into the preferred orientation of the C4H3X group with respect to both the Cu(II) central atom and the β-diketonato ligand in [Cu(CF3COCHCO(C4H3X))2] complexes.en© 2019 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. A definitive version was subsequently published in Journal of Molecular Structure, vol. 1198, pp. 1-7, 2019. doi : 10.1016/j.molstruc.2019.126916.Density functional theory (DFT)Natural bond orbital (NBO)ThienylFurylβ-diketoneCopperPostprint Article