Geometric, electronic and magnetic structures of S = 19/2 and S = 20/2 thiophene-2-carboxylate functionalized Mn12 single molecule magnets
Keyword(s):
Hydrogen bonding of water molecules to Mn4O4 inner cubane of S = 19/2 Mn12 SMM gives rise to geometric and magnetic asymmetries. Two Mn ions hydrogen bonded to water molecules depart from their Mn4+(S = 3/2) states and acquire an incipient Mn3+(S = 4/2) character. The magnetic moment vectors of the cubane Mn ions are inequivalent.
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