title: Magnetic structure of the large-spin Mn10 and Mn19 complexes: a theoretical complement to an experimental milestone.
abstract: 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, Mn 10 and Mn 19, is characterized by means of a computational study based on density functional theory. All the exchange interactions in the recently reported Mn 19 complex with the highest known spin value of 83/2, and in its highly symmetric Mn 10 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 mu 2-alkoxo-mu 4-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 mu 2-alkoxo-mu 3-eta (1):eta (1):eta (1) azido bridging ligands with long Mn (III)-N distances due to a Jahn-Teller effect.
authors.affiliation: Departament de Química Inorgànica and Institut de Recerca de Química Teòrica i Computacional, Universitat de Barcelona, Diagonal 647, 08028 Barcelona, Spain. eliseo.ruiz@qi.ub.es
authors.forename: Eliseo
authors.initials: E
authors.lastname: Ruiz
authors.forename: Thomas
authors.initials: T
authors.lastname: Cauchy
authors.forename: Joan
authors.initials: J
authors.lastname: Cano
authors.forename: Ruben
authors.initials: R
authors.lastname: Costa
authors.forename: Javier
authors.initials: J
authors.lastname: Tercero
authors.forename: Santiago
authors.initials: S
authors.lastname: Alvarez