title: Spin maximization: switching of the usual S = 11 state of Mn(II)4Mn(III)3 disklike complexes to the maximum S = 16.
abstract: The S = 11 ground states of the Mn 7 family of mixed-valence complexes with a metal-centered hexagonal topology have been found by density functional theory calculations to arise by spin frustration involving small differences in the magnitudes of the two weakest interactions controlling the alignment of the central spin. Targeted structural perturbation has allowed a complex with the central spin flipped to be discovered, which thus possesses the maximum S = 16 ground state.
authors.affiliation: Department of Chemistry, University of Florida, Gainesville, Florida 32611-7200, USA.
authors.forename: Theocharis C
authors.initials: TC
authors.lastname: Stamatatos
authors.forename: Katye M
authors.initials: KM
authors.lastname: Poole
authors.forename: Dolos
authors.initials: D
authors.lastname: Foguet-Albiol
authors.forename: Khalil A
authors.initials: KA
authors.lastname: Abboud
authors.forename: Ted A
authors.initials: TA
authors.lastname: O'Brien
authors.forename: George
authors.initials: G
authors.lastname: Christou