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@ARTICLE{Boukhvalov:13146,
      author       = {Boukhvalov, D. and Dobrovitski, V. and Kögerler, P. and
                      Al-Saqer, M. and Katsnelson, M. and Lichtenstein, A. and
                      Harmon, B.},
      title        = {{E}ffect of ligand substitution on the exchange
                      interactions in {{M}n12}-type single-molecule magnets},
      journal      = {Inorganic chemistry},
      volume       = {49},
      issn         = {0020-1669},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {PreJuSER-13146},
      pages        = {10902},
      year         = {2010},
      note         = {The work is financially supported by Stichting voor
                      Fundamenteel Onderzoek der Materie (FOM), The Netherlands.
                      Work at the Ames Laboratory was supported by the Department
                      of Energy<SUP>-</SUP>Basic Energy Sciences under Contract
                      No. DE-AC02-07CH11358.},
      abstract     = {We investigate how ligand substitution affects the
                      intramolecular spin exchange interactions, studying a
                      prototypical family of single-molecule magnets comprising
                      dodecanuclear cluster molecules
                      [Mn(III)(8)Mn(IV)(4)O(12)(COOR)(16)]. We identify a simple
                      scheme based on accumulated Pauling electronegativity
                      numbers (AEN) of the carboxylate ligand groups (R). The
                      redistribution of the electron density, controlled by the
                      AEN of a ligand, changes the degree of hybridization between
                      3d electrons of manganese and 2p electrons of oxygen atoms,
                      thus changing the exchange interactions. This scheme,
                      despite its conceptual simplicity, provides a strong
                      correlation with the exchange energies associated with
                      carboxylate bridges and is confirmed by the electronic
                      structure calculations taking into account the Coulomb
                      correlations in magnetic molecules.},
      keywords     = {J (WoSType)},
      cin          = {IFF-9 / JARA-ENERGY},
      ddc          = {540},
      cid          = {I:(DE-Juel1)VDB789 / $I:(DE-82)080011_20140620$},
      pnm          = {Grundlagen für zukünftige Informationstechnologien},
      pid          = {G:(DE-Juel1)FUEK412},
      shelfmark    = {Chemistry, Inorganic $\&$ Nuclear},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:21043473},
      UT           = {WOS:000284518800022},
      doi          = {10.1021/ic101229p},
      url          = {https://juser.fz-juelich.de/record/13146},
}