Theoretical study of magnetostructural correlations in a family of triangular manganese(iii) complexes

Abstract

A theoretical density functional study of the magnetostructural correlations in a family of triangular [Mn₃O]⁷⁺ systems is presented. Our calculations show that to obtain a good [Mn₃O]⁷⁺ system with strong Mn–Mn ferromagnetic interactions and a large negative D value, we can first decrease τ formed by the two planes of Mn(1)NO²⁻ and Mn(2)OO²⁻ through changing the orientations of the terminal ligands involving μ-NO exchange pathways (this operation will weaken the Mn–Mn ferromagnetic interactions) to obtain a large negative D value, and then increase τ through distorting Mn–N–O–Mn angles and/or enlarge d (the deviation of the μ₃-O²⁻ ion from the [Mn^III₃] plane) to enhance the Mn–Mn ferromagnetic interactions.