% 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{Heck:582119,
      author       = {Heck, Joshua and Metz, Fabian and Buchenau, Sören and
                      Teubner, Melissa and Grimm-Lebsanft, Benjamin and Spaniol,
                      Thomas P. and Hoffmann, Alexander and Rübhausen, Michael A.
                      and Herres-Pawlis, Sonja},
      title        = {{M}anipulating electron transfer – the influence of
                      substituents on novel copper guanidine quinolinyl complexes},
      journal      = {Chemical science},
      volume       = {13},
      number       = {28},
      issn         = {2041-6520},
      address      = {Cambridge},
      publisher    = {RSC},
      reportid     = {PUBDB-2023-01809},
      pages        = {8274 - 8288},
      year         = {2022},
      abstract     = {Copper guanidine quinolinyl complexes act as good entatic
                      state models due to their distorted structures leading to a
                      high similarity between Cu(I) and Cu(II) complexes. For a
                      better understanding of the entatic state principle
                      regarding electron transfer a series of guanidine quinolinyl
                      ligands with different substituents in the 2- and 4-position
                      were synthesized to examine the influence on the electron
                      transfer properties of the corresponding copper complexes.
                      Substituents with different steric or electronic influences
                      were chosen. The effects on the properties of the copper
                      complexes were studied applying different experimental and
                      theoretical methods. The molecular structures of the
                      bis(chelate) copper complexes were examined in the solid
                      state by single-crystal X-ray diffraction and in solution by
                      X-ray absorption spectroscopy and density functional theory
                      (DFT) calculations revealing a significant impact of the
                      substituents on the complex structures. For a better insight
                      natural bond orbital (NBO) calculations of the ligands and
                      copper complexes were performed. The electron transfer was
                      analysed by the determination of the electron self-exchange
                      rates following Marcus theory. The obtained results were
                      correlated with the results of the structural analysis of
                      the complexes and of the NBO calculations. Nelsen's
                      four-point method calculations give a deeper understanding
                      of the thermodynamic properties of the electron transfer.
                      These studies reveal a significant impact of the
                      substituents on the properties of the copper complexes.},
      cin          = {DOOR ; HAS-User / CFEL-AO},
      ddc          = {540},
      cid          = {I:(DE-H253)HAS-User-20120731 / I:(DE-H253)CFEL-AO-20160914},
      pnm          = {6G3 - PETRA III (DESY) (POF4-6G3)},
      pid          = {G:(DE-HGF)POF4-6G3},
      experiment   = {EXP:(DE-H253)P-P64-20150101 / EXP:(DE-H253)P-P65-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {35919707},
      UT           = {WOS:000821436200001},
      doi          = {10.1039/D2SC02910C},
      url          = {https://bib-pubdb1.desy.de/record/582119},
}