Jahn-Teller distortion in tris[4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedionato]manganese(III) isomers: An X-ray and computational study

•First crystal structure of a mer [Mn(β-diketonato)3] complex.•Crystal structure of Mn(III) with tetragonal elongated Jahn-Teller distortion.•DFT geometries of one fac and three mer [Mn(CF3COCHCOC4H3S)3] isomers.

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 z-axis 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.

Graphical abstractStructure of [Mn(CF3COCHCOC4H3S)3] isomers.Figure optionsDownload full-size imageDownload as PowerPoint slide