title: Star-shaped molecule of MnII4O6 core with an St=10 high-spin state. A theoretical and experimental study with XPS, XMCD, and other magnetic methods.
abstract: We report a comprehensive study of the electronic and magnetic properties of a star-shaped molecule comprising a MnII4O6 core. One feature of this compound is weak magnetic coupling constants compared to other similar polyoxo compounds. This leads to complicated low-lying magnetic states in which the ground state is not well separated from the upper-lying states, yielding a high-spin molecule with a giant magnetic moment of up to 20 microB/formula unit. We apply X-ray diffraction and magnetometry as well as other X-ray spectroscopic techniques, namely, X-ray photoelectron spectroscopy, X-ray magnetic circular dichroism, and X-ray emission spectroscopy. We compare our experimental results with ab initio electronic band structure calculations as well as the localized electronic structure around the Mn2+ ions with charge-transfer multiplet calculations.
authors.affiliation: Max-Planck-Institut für Bioanorganische Chemie, Mülheim an der Ruhr, Germany.
authors.forename: Sumit
authors.initials: S
authors.lastname: Khanra
authors.forename: Karsten
authors.initials: K
authors.lastname: Kuepper
authors.forename: Thomas
authors.initials: T
authors.lastname: Weyhermüller
authors.forename: Manuel
authors.initials: M
authors.lastname: Prinz
authors.forename: Michael
authors.initials: M
authors.lastname: Raekers
authors.forename: Sebastian
authors.initials: S
authors.lastname: Voget
authors.forename: Andrei V
authors.initials: AV
authors.lastname: Postnikov
authors.forename: Frank M F
authors.initials: FM
authors.lastname: de Groot
authors.forename: Simon J
authors.initials: SJ
authors.lastname: George
authors.forename: Marin
authors.initials: M
authors.lastname: Coldea
authors.forename: Manfred
authors.initials: M
authors.lastname: Neumann
authors.forename: Phalguni
authors.initials: P
authors.lastname: Chaudhuri
mesh_terms: D002942:Circular Dichroism / Q000379:methods*; D004583:Electrons; D008280:Magnetics; D008345:Manganese / Q000737:chemistry; D008958:Models, Molecular; D009942:Organometallic Compounds / Q000737:chemistry*; D013052:Spectrometry, X-Ray Emission / Q000379:methods*
chemical_list: D009942:Organometallic Compounds; D008345:Manganese