Density functional theory calculated data of different electronic states and bond stretch isomers of tris(trifluoroacetylacetonato)-manganese(III)

In this data article, using density functional theory calculations, it is shown that in the gas phase, free from crystal packing effects, different elongation and compression Jahn-Teller geometries of fac and mer tris(trifluoroacetylacetonato)-manganese(III) are possible. A careful construction of input geometries made it possible to obtain the density functional theory calculated optimized geometries of different elongation and compression Jahn-Teller geometries of fac and mer tris(trifluoroacetylacetonato)-manganese(III). The mer CF(3)–CF(3) elongation isomer has the lowest energy (Fig. 1), while in the solid state a mer CH(3)–CH(3) compression tris(trifluoroacetylacetonato)-manganese(III) isomer is experimentally characterized [1]. The rare experimental example of a compression tris(β-diketonato)-manganese(III) structure is ascribed to intermolecular F⋯F and F⋯H interactions between the tris(trifluoroacetylacetonato)-manganese(III) molecules in the solid crystalline state, contributing to the distortion of the coordination polyhedron of tris(trifluoroacetylacetonato)-manganese(III) from the expected elongation Jahn-Teller geometry, to the observed higher energy electronic state with compression Jahn-Teller distortion.