Jahn-Teller Effects in a Vanadate-Stabilized Manganese-Oxo Cubane Water Oxidation Catalyst.

ABSTRACT: Heuristic rules that allow identifying the preferred mixed-valence isomers and Jahn-Teller axis arrangements in the water oxidation catalyst [(Mn₄ O₄ )(V₄ O₁₃ )(OAc)₃ ]^n- and its activated form [(Mn₄ O₄ )(V₄ O₁₃ )(OAc)₂ (H₂ O)(OH)]^n- are derived. These rules are based on computing all combinatorially possible mixed-valence isomers and Jahn-Teller axis arrangements of the Mn^III atoms, and associate energetic costs with some structural features, like crossings of multiple Jahn-Teller axes, the location of these axes, or the involved ligands. It is found that the different oxidation states localize on different Mn centers, giving rise to cle

SUBMITTER: Mai S 

PROVIDER: S-EPMC9298120 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature