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Soft X-ray signatures of cationic manganese-oxo systems, including a high-spin manganese(v) complex
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström.ORCID iD: 0000-0001-9883-3569
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Inorganic Chemistry. Lund Univ, Dept Phys, Box 118, SE-22100 Lund, Sweden; Helmholtz Zentrum Berlin Mat & Energie, Abt Hochempfindl Rontgenspektroskopie, Albert Einstein Str 15, D-12489 Berlin, Germany.ORCID iD: 0000-0001-6162-1167
Helmholtz Zentrum Berlin Mat & Energie, Abt Hochempfindl Rontgenspektroskopie, Albert Einstein Str 15, D-12489 Berlin, Germany.;Tech Univ Berlin, Inst Opt & Atomare Phys, Hardenbergstr 36, D-10623 Berlin, Germany..ORCID iD: 0000-0003-4901-203X
Helmholtz Zentrum Berlin Mat & Energie, Abt Hochempfindl Rontgenspektroskopie, Albert Einstein Str 15, D-12489 Berlin, Germany.;Albert Ludwigs Univ Freiburg, Phys Inst, Hermann Herder Str 3, D-79104 Freiburg, Germany..
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2022 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 24, no 6, p. 3598-3610Article in journal (Refereed) Published
Abstract [en]

Manganese–oxo species catalyze key reactions, including C–H bond activation or dioxygen formation in natural photosynthesis. To better understand relevant reaction intermediates, we characterize electronic states and geometric structures of [MnOn]+ manganese–oxo complexes that represent a wide range of manganese oxidation states. To this end, we apply soft X-ray spectroscopy in a cryogenic ion trap, combined with multiconfigurational wavefunction calculations. We identify [MnO2]+ as a rare high-spin manganese(V) oxo complex with key similarities to six-coordinated manganese(V) oxo systems that are proposed as reaction intermediates in catalytic dioxygen bond formation.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2022. Vol. 24, no 6, p. 3598-3610
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-484301DOI: 10.1039/d1cp03667jISI: 000750373600001PubMedID: 35103264OAI: oai:DiVA.org:uu-484301DiVA, id: diva2:1699394
Funder
Knut and Alice Wallenberg Foundation, KAW-2013.0020Swedish Research Council, 637-2014-6929Swedish National Infrastructure for Computing (SNIC), 2019/3-586Swedish National Infrastructure for Computing (SNIC), 2020/5-643Olle Engkvists stiftelse, 183-0403Available from: 2022-09-27 Created: 2022-09-27 Last updated: 2022-09-27Bibliographically approved

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Delcey, Mickaël G.Lindblad, RebeckaLundberg, Marcus

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