Jahn-Teller distortion in tris[4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedionato]manganese(III) isomers : an x-ray and computational study
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| dc.contributor.author | Gostynski, Roxanne
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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 | 2016-06-20T06:07:28Z | |
| dc.date.issued | 2016-09 | |
| dc.description.abstract | The solid state crystal data of a mer isomer of the [Mn(CF3COCHCOC4H3S)3] complex, [Mn(tfth)3], exhibits elongation Jahn-Teller distortion (elongation of the metal-ligand bonds along the z-axis and shortening of the metal-ligand bonds along both the x and y-axes). Density functional theory calculations (DFT) show that one fac and three mer isomers of [Mn(tfth)3] can exist. The difference between the three mer isomers of [Mn(tfth)3] is that the Jahn-Teller elongation of the two trans axial Mn-O bonds along the zaxis occur along three different Otfth-Mn-Otfth bonds. DFT calculations further show that the ground state geometry of all the [Mn(tfth)3] isomers exhibits elongation Jahn-Teller distortion. | en_ZA |
| dc.description.department | Chemistry | en_ZA |
| dc.description.embargo | 2017-09-30 | |
| 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/molstruc | en_ZA |
| dc.identifier.citation | Gostynski, R, Van Rooyen, PH & Conradie, J 2016, 'Jahn-Teller distortion in tris[4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedionato]manganese(III) isomers : an x-ray and computational study', Journal of Molecular Structure, vol. 1119, pp. 48-53. | en_ZA |
| dc.identifier.issn | 0022-2860 (print) | |
| dc.identifier.issn | 1872-8014 (online) | |
| dc.identifier.other | 10.1016/j.molstruc.2016.04.048 | |
| dc.identifier.uri | http://hdl.handle.net/2263/53245 | |
| 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 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. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Molecular Structure, vol. 1119, pp. 48-53, 2016. doi : 10.1016/j.molstruc.2016.04.048. | en_ZA |
| dc.subject | Manganese(III) | en_ZA |
| dc.subject | b-Diketone | en_ZA |
| dc.subject | Jahn-Teller | en_ZA |
| dc.subject | Density functional theory (DFT) | en_ZA |
| dc.title | Jahn-Teller distortion in tris[4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedionato]manganese(III) isomers : an x-ray and computational study | en_ZA |
| dc.type | Postprint Article | en_ZA |
