Conformational study of [Cu(CF3COCHCO(C4H3X))2] (X = O or S), a combined experimental and DFT study

dc.contributor.authorChiyindiko, Emmie
dc.contributor.authorMalan, F.P. (Frederick)
dc.contributor.authorLangner, Ernst H.G.
dc.contributor.authorConradie, Jeanet
dc.date.accessioned2019-11-04T06:36:19Z
dc.date.issued2019-12
dc.description.abstractTo 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_ZA
dc.description.departmentChemistryen_ZA
dc.description.embargo2020-12-15
dc.description.librarianhj2019en_ZA
dc.description.sponsorshipThe South African National Research Foundation (Grant numbers 113327, 96111) and the Central Research Fund of the University of the Free State, Bloemfontein, South Africa.en_ZA
dc.description.urihttp://www.elsevier.com/ locate/molstrucen_ZA
dc.identifier.citationChiyindiko, 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.en_ZA
dc.identifier.issn0022-2860 (print)
dc.identifier.issn1872-8014 (online)
dc.identifier.other10.1016/j.molstruc.2019.126916
dc.identifier.urihttp://hdl.handle.net/2263/72109
dc.language.isoenen_ZA
dc.publisherElsevieren_ZA
dc.rights© 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.en_ZA
dc.subjectDensity functional theory (DFT)en_ZA
dc.subjectNatural bond orbital (NBO)en_ZA
dc.subjectThienylen_ZA
dc.subjectFurylen_ZA
dc.subjectβ-diketoneen_ZA
dc.subjectCopperen_ZA
dc.titleConformational study of [Cu(CF3COCHCO(C4H3X))2] (X = O or S), a combined experimental and DFT studyen_ZA
dc.typePostprint Articleen_ZA

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