Conformational study of [Cu(CF3COCHCO(C4H3X))2] (X = O or S), a combined experimental and DFT study
Loading...
Date
Authors
Chiyindiko, Emmie
Malan, F.P. (Frederick)
Langner, Ernst H.G.
Conradie, Jeanet
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Abstract
To 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.
Description
Keywords
Density functional theory (DFT), Natural bond orbital (NBO), Thienyl, Furyl, β-diketone, Copper
Sustainable Development Goals
Citation
Chiyindiko, 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.