Jahn-Teller distortion in tris[4,4,4-trifluoro-1-(2-thieny1)-1,3-butanedionato]manganese(III) isomers: An X-ray and computational study

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 O-tfth-M-n-O-tfth bonds. DFT calculations further show that the ground state geometry of all the [Mn(tfth)3] isomers exhibits elongation Jahn-Teller distortion. (c) 2016 Elsevier B.V. All rights reserved.