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