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@ARTICLE{Das:646668,
      author       = {Das, Gourab and Friedewald, Daniel A. P. and Tang, Deqi and
                      Shoyama, Kazutaka and Creazzo, Fabrizio and Luber, Sandra
                      and Wuerthner, Frank},
      title        = {{S}econdary {C}oordination {S}phere {E}ffects in
                      {M}acrocycle-{E}mbedded {M}ononuclear {R}u(bda) {W}ater
                      {O}xidation {C}atalysts},
      journal      = {Inorganic chemistry},
      volume       = {65},
      number       = {8},
      issn         = {0020-1669},
      address      = {Washington, DC},
      publisher    = {American Chemical Society},
      reportid     = {PUBDB-2026-00915},
      pages        = {4710 - 4720},
      year         = {2026},
      abstract     = {Integration of Ru(bda) [bda =
                      (2,2’-bipyridine)-6,6’-dicarboxylate] water oxidation
                      catalysts together with dibenzofuran, dibenzothiophene, or
                      carbazole heterocycles within macrocycles 1-3 affords
                      structures with different conformational preferences. The
                      latter are dictated by noncovalent interactions of the bda
                      oxygens with NH (hydrogen bond) or S (chalcogen bond). The
                      different orientations afford changes in the secondary
                      coordination sphere, thereby influencing the rate and
                      mechanism of photocatalytic water oxidation for the three
                      mononuclear Ru(bda)-based catalysts, with the
                      dibenzothiophene- and carbazole-based ones favoring the
                      unimolecular pathway (first-order kinetics), typically
                      related to water nucleophilic attack (WNA), and the
                      dibenzofuran one operating via a bimolecular pathway
                      (second-order kinetics), typically related to the
                      interaction of two metal-oxo species (I2M). NMR and single
                      crystal X-ray analyses provided insight into the
                      conformational preferences of the precursor macrocycles in
                      the Ru(II) state. Photocatalytic studies including the H/D
                      kinetic isotope effect (KIE) in deuterated water together
                      with theoretical studies on the orientation angle-dependent
                      energy profile for macrocycles in the Ru(V) state afforded a
                      structure–property relationship that explains the outcome
                      of the water oxidation experiments.},
      cin          = {DOOR ; HAS-User},
      ddc          = {540},
      cid          = {I:(DE-H253)HAS-User-20120731},
      pnm          = {6G3 - PETRA III (DESY) (POF4-6G3) / FS-Proposal: I-20220939
                      (I-20220939) / FS-Proposal: I-20230262 (I-20230262) /
                      SUPRAWOC - Supramolecular Architectures for Ruthenium Water
                      Oxidation Catalysis (787937)},
      pid          = {G:(DE-HGF)POF4-6G3 / G:(DE-H253)I-20220939 /
                      G:(DE-H253)I-20230262 / G:(EU-Grant)787937},
      experiment   = {EXP:(DE-H253)P-P11-20150101},
      typ          = {PUB:(DE-HGF)16},
      doi          = {10.1021/acs.inorgchem.5c05933},
      url          = {https://bib-pubdb1.desy.de/record/646668},
}