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@ARTICLE{SreekantanNairLalithambika:428846,
      author       = {Sreekantan Nair Lalithambika, Sreeju and Golnak, Ronny and
                      Winter, Bernd and Atak, Kaan},
      title        = {{E}lectronic {S}tructure of {A}queous
                      $[{C}o(bpy)_{3}]^{2+/3+}$ {E}lectron {M}ediators},
      journal      = {Inorganic chemistry},
      volume       = {58},
      number       = {8},
      issn         = {1520-510X},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {PUBDB-2019-04736},
      pages        = {4731 - 4740},
      year         = {2019},
      note         = {© American Chemical Society},
      abstract     = {We report on the electronic structure of cobalt(II)
                      tris-2,2′-bipyridine and cobalt(III)
                      tris-2,2′-bipyridine in aqueous solution using resonant
                      inelastic X-ray scattering (RIXS) spectroscopy at the Co
                      L-edge and N K-edge resonances. Partial fluorescence yield
                      X-ray absorption spectra at both edges were obtained by
                      signal integration of the respective RIXS spectra.
                      Experiments are complemented by calculations of the X-ray
                      absorption spectra for high- and low-spin configurations
                      using density functional theory/restricted open-shell
                      configuration interaction singles and time-dependent density
                      functional theory methods. We find that linear combinations
                      of the simulated X-ray absorption spectra for different spin
                      states reproduce the experimental spectra. Best agreement is
                      obtained for measurements at the Co L-edge, for both
                      samples. For cobalt(II) tris-2,2′-bipyridine, our combined
                      experimental and computational study reveals $∼40\%$
                      low-spin and $∼60\%$ high-spin state components. Much
                      stronger low-spin character is found for cobalt(III)
                      tris-2,2′-bipyridine, $∼80\%$ low spin and $∼20\%$
                      high spin. Prominent energy-loss features in the Co RIXS
                      spectra are indicative of d–d excitations and
                      charge-transfer excitations due to strong mixing between
                      metal and ligand orbitals in both complexes. Analysis of N
                      1s RIXS data reveals the emission from metal dominated
                      orbitals in the valence region, supporting the strong
                      metal–ligand mixing.},
      cin          = {FS-SCS / DOOR ; HAS-User},
      ddc          = {540},
      cid          = {I:(DE-H253)FS-SCS-20131031 / I:(DE-H253)HAS-User-20120731},
      pnm          = {6215 - Soft Matter, Health and Life Sciences (POF3-621) /
                      6G3 - PETRA III (POF3-622)},
      pid          = {G:(DE-HGF)POF3-6215 / G:(DE-HGF)POF3-6G3},
      experiment   = {EXP:(DE-H253)P-P11-20150101 / EXP:(DE-H253)P-P24-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:30932491},
      UT           = {WOS:000465188700006},
      doi          = {10.1021/acs.inorgchem.9b00167},
      url          = {https://bib-pubdb1.desy.de/record/428846},
}