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

摘要

A theoretical density functional study of the magnetostructural correlations in a family of triangular [Mn_3O]~(7+) systems is presented. Our calculations show that to obtain a good [Mn_3O]~(7+) system with strong Mn–Mn ferromagnetic interactions and a large negative D value, we can first decrease r formed by the two planes of Mn(1)NO~(2-) and Mn(2)OO~(2-) 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 r through distorting Mn–N–O–Mn angles and/or enlarge d (the deviation of the μ_3-O~2- ion from the [Mn~(III)3] plane) to enhance the Mn–Mn ferromagnetic interactions