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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Date
Authors
Gostynski, Roxanne
Van Rooyen, Petrus H.
Conradie, Jeanet
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
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.
Description
Keywords
Manganese(III), b-Diketone, Jahn-Teller, Density functional theory (DFT)
Sustainable Development Goals
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.