A theoretical study of the super exchange mechanism and magneto-structural relationships in the [Mn(iii)2(μ-F)F4(Me3tacn)2](PF6) coordination compound

Abstract

A detailed theoretical study of the electronic structure and magnetic properties of a dinuclear Mn(III) complex, [Mn(III)₂(μ-F)F₄(Me₃tacn)₂] (complex 1), with a single fluoride bridge is reported. DFT and wavefunction based calculations have been employed to evaluate the zero field splitting parameters D and E of Mn(III) and to determine the nature of the magnetic interaction between metallic centers, characterized by the exchange coupling constant J. Additionally, the magnetostructural correlations of two model complexes designed from complex 1 have been analyzed. Finally, the Hay–Thibeault–Hoffmann (HTH) model was employed to obtain further insight into the mechanisms involved in magnetic coupling in magnetostructural analysis.