% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Monakhov:201879,
      author       = {Monakhov, Kirill Yu. and López, Xavier and Speldrich,
                      Manfred and van Leusen, Jan and Kögerler, Paul and
                      Braunstein, Pierre and Poblet, Josep M.},
      title        = {{M}agnetochemical {C}omplexity of {H}exa- and
                      {H}eptanuclear {W}heel {C}omplexes of {L}ate-3d {I}ons
                      {S}upported by {N},{O}-{D}onor {P}yridyl-{M}ethanolate
                      {L}igands},
      journal      = {Chemistry - a European journal},
      volume       = {20},
      number       = {13},
      issn         = {0947-6539},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {FZJ-2015-04173},
      pages        = {3769 - 3781},
      year         = {2014},
      abstract     = {The scaffold geometries, stability and magnetic features of
                      the (pyridine-2-yl)methanolate (L) supported wheel-shaped
                      transition-metal complexes with compositions [M6L12] (1),
                      [Na⊂(ML2)6]+ (2), and [M′⊂(ML2)6]2+ (3), in which
                      M=CoII, NiII, CuII, and ZnII were investigated with density
                      functional theory (DFT). The goals of this study are
                      manifold: 1) To advance understanding of the magnetism in
                      the synthesized compounds [Na⊂(ML2)6]+ and
                      [M′⊂(ML2)6]2+ that were described in Angew. Chem. Int.
                      Ed.­ 2010, 49, 4443 (I-{Na⊂Ni6}, I-{Ni′⊂Ni6}) and
                      Dalton Trans.­ 2011, 40, 10526 (II-{Na⊂Co6},
                      II-{Co′⊂Co6}); 2) To disclose how the structural,
                      electronic, and magnetic characteristics of 1, 2, and 3
                      change upon varying MII from d7 (Co2+) to d10 (Zn2+);
                      3) To estimate the influence of the Na+ and M′2+ ions
                      (XQ+) occupying the central voids of 2 and 3 on the external
                      and internal magnetic coupling interactions in these spin
                      structures; 4) To assess the relative structural and
                      electrochemical stabilities of 1, 2, and 3. In particular,
                      we focus here on the net spin polarization, the
                      determination of the strength and the sign of the exchange
                      coupling energies, the rationalization of the nature of the
                      magnetic coupling, and the ground-state structures of 1, 2,
                      and 3. Our study combines the broken symmetry DFT approach
                      and the model Hamiltonian methodology implemented in the
                      computational framework CONDON 2.0 for the modeling of
                      molecular spin structures, to interpret magnetic
                      susceptibility measurements of I-{Na⊂Ni6} and
                      I-{Ni′⊂Ni6}. We illustrate that whereas the structures,
                      stability and magnetism of 1, 2, and 3 are indeed influenced
                      by the nature of 3d transition-metals in the {M6} rims, the
                      XQ+ ions in the inner cavities of 2 and 3 impact these
                      properties to an even larger degree. As exemplified by
                      I-{Ni′⊂Ni6}, such heptanuclear complexes exhibit
                      ground-state multiplets that cannot be described by
                      simplistic model of spin-up and spin-down metal centers.
                      Furthermore, we assess how future low-temperature
                      susceptibility measurements at high magnetic fields can
                      augment the investigation of compound 3 with M=Co, Ni},
      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:000332757100027},
      doi          = {10.1002/chem.201304177},
      url          = {https://juser.fz-juelich.de/record/201879},
}