Magnetic structure of the large-Spin Mn10 and Mn19 complexes: A theoretical complement to an experimental milestone: A theoretical complement to an experimental milestone

High-spin molecules have been proposed as candidates for the storage of information at the molecular level. The electronic structure of two complex magnetic molecular systems, Mn₁₀ and Mn₁₉, is characterized by means of a computational study based on density functional theory. All the exchange interactions in the recently reported Mn₁₉ complex with the highest known spin value of 83/2, and in its highly symmetric Mn₁₀ parent compound, are ferromagnetic. In these complexes, there are two kinds of ferromagnetic coupling: the first one corresponds to Mn ^II-Mn^III interactions through a double μ₂-alkoxo-μ₄-oxo bridge where the high coordination number of the Mn^II cations results in long Mn^II-O bond distances, while the second one involves Mn^III-Mn^III interactions through μ₂-alkoxo-μ₃-η¹: η¹:η¹ azido bridging ligands with long Mn ^III-N distances due to a Jahn-Teller effect.