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@ARTICLE{Wilden:860529,
      author       = {Wilden, Andreas and Kowalski, Piotr and Klass, Larissa and
                      Kraus, Benjamin and Kreft, Fabian and Modolo, Giuseppe and
                      Li, Yan and Rothe, Jörg and Dardenne, Kathy and Geist,
                      Andreas and Leoncini, Andrea and Huskens, Jurriaan and
                      Verboom, Willem},
      title        = {{U}nprecedented {I}nversion of {S}electivity and
                      {E}xtraordinary {D}ifference in the {C}omplexation of
                      {T}rivalent f-{E}lements by {D}iastereomers of a
                      {M}ethylated {D}iglycolamide},
      journal      = {Chemistry - a European journal},
      volume       = {25},
      number       = {21},
      issn         = {0947-6539},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {FZJ-2019-01265},
      pages        = {5507-5513},
      year         = {2019},
      abstract     = {When considering f elements, solvent extraction is
                      primarily used for the removal of lanthanides from ore and
                      their recycling, as well as for the separation of actinides
                      from used nuclear fuel. Understanding the complexation
                      mechanism of metal ions with organic extractants,
                      particularly the influence of their molecular structure on
                      complex formation is of fundamental importance. Herein, we
                      report an extraordinary (up to two orders of magnitude)
                      change in the extraction efficiency of f elements with two
                      diastereomers of dimethyl tetraoctyl diglycolamide
                      (Me2‐TODGA), which only differ in the orientation of a
                      single methyl group. Solvent extraction techniques, extended
                      X‐ray absorption fine structure (EXAFS) measurements, and
                      density functional theory (DFT) based ab initio calculations
                      were used to understand their complex structures and to
                      explain their complexation mechanism. We show that the huge
                      differences observed in extraction selectivity results from
                      a small change in the complexation of nitrate counter‐ions
                      caused by the different orientation of one methyl group in
                      the backbone of the extractant. The obtained results give a
                      significant new insight into metal–ligand complexation
                      mechanisms, which will promote the development of more
                      efficient separation techniques},
      cin          = {IEK-6 / JARA-HPC},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-6-20101013 / $I:(DE-82)080012_20140620$},
      pnm          = {161 - Nuclear Waste Management (POF3-161) / SACSESS -
                      Safety of ACtinide Separation proceSSes (323282) / GENIORS -
                      GEN IV Integrated Oxide fuels recycling strategies (755171)
                      / Atomistic modeling of radionuclide-bearing materials for
                      safe management of high level nuclear waste.
                      $(jiek61_20181101)$ / Investigation of the new materials for
                      safe management of high level nuclear waste.
                      $(jara0038_20121101)$},
      pid          = {G:(DE-HGF)POF3-161 / G:(EU-Grant)323282 /
                      G:(EU-Grant)755171 / $G:(DE-Juel1)jiek61_20181101$ /
                      $G:(DE-Juel1)jara0038_20121101$},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:30720905},
      UT           = {WOS:000466018300019},
      doi          = {10.1002/chem.201806161},
      url          = {https://juser.fz-juelich.de/record/860529},
}