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@ARTICLE{Ghisolfi:201881,
      author       = {Ghisolfi, Alessio and Monakhov, Kirill Yu. and Pattacini,
                      Roberto and Braunstein, Pierre and López, Xavier and de
                      Graaf, Coen and Speldrich, Manfred and van Leusen, Jan and
                      Schilder, Helmut and Kögerler, Paul},
      title        = {{A} comparative synthetic, magnetic and theoretical study
                      of functional {M}$_{4}${C}l $_{4}$ cubane-type {C}o(ii) and
                      {N}i(ii) complexes},
      journal      = {Dalton transactions},
      volume       = {43},
      number       = {21},
      issn         = {1477-9234},
      address      = {London},
      publisher    = {Soc.},
      reportid     = {FZJ-2015-04175},
      pages        = {7847 -},
      year         = {2014},
      abstract     = {We describe the synthesis, structures, and magnetochemistry
                      of new M4Cl4 cubane-type cobalt(II) and nickel(II) complexes
                      with the formula [M(μ3-Cl)Cl(HL·S)]4 (1: M = Co; 2: M =
                      Ni), where HL·S represents a pyridyl-alcohol-type ligand
                      with a thioether functional group, introduced to allow
                      subsequent binding to Au surfaces. Dc and ac magnetic
                      susceptibility data of 1 and 2 were modeled with a full spin
                      Hamiltonian implemented in the computational framework
                      CONDON 2.0. Although both coordination clusters 1 and 2 are
                      isostructural, with each of their transition metal ions in a
                      pseudo-octahedral coordination environment of four Cl atoms
                      and N,O-donor atoms of one chelating HL·S ligand, the
                      substantially different ligand field effects of Co(II) and
                      Ni(II) results in stark differences in their magnetism. In
                      contrast to compound 1 which exhibits a dominant
                      antiferromagnetic intramolecular coupling (J = −0.14
                      cm−1), 2 is characterised by a ferromagnetic coupling (J =
                      +10.6 cm−1) and is considered to be a single-molecule
                      magnet (SMM), a feature of special interest for future
                      surface deposition studies. An analysis based on density
                      functional theory (DFT) was performed to explore possible
                      magnetostructural correlations in these compounds. Using a
                      two-J model Hamiltonian, it revealed that compound 1 has
                      four positive and two (small) negative JCoCo isotropic
                      interactions leading to a SHS = 6 ground state. Taking into
                      account the magnetic anisotropy, one would recover a MS = 0
                      ground state since D > 0 from computations. In 2, all the J
                      constants are positive and, in this framework, the
                      zero-field splitting energy characterising the axial
                      anisotropy was estimated to be negative (D = −0.44
                      cm−1). The computational results are consistent with
                      compound 2 being an SMM.},
      cin          = {PGI-6},
      ddc          = {540},
      cid          = {I:(DE-Juel1)PGI-6-20110106},
      pnm          = {422 - Spin-based and quantum information (POF2-422)},
      pid          = {G:(DE-HGF)POF2-422},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000335926800025},
      pubmed       = {pmid:24705925},
      doi          = {10.1039/c4dt00306c},
      url          = {https://juser.fz-juelich.de/record/201881},
}