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Restricted rotation of an Fe(CO)(2)(PL3)-subunit in [FeFe]-hydrogenase active site mimics by intramolecular ligation
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics. TU Dortmund Univ, Fac Chem & Chem Biol, Otto Hahn Str 6, D-44227 Dortmund, Germany.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics. Indian Inst Technol Hyderabad, Dept Chem, Sangareddy 502285, Telangana, India.
Max Planck Inst Dynam Complex Tech Syst, Sandtorstr 2, D-39106 Magdeburg, Germany.ORCID iD: 0000-0001-7793-0052
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Molecular Biomimetics.ORCID iD: 0000-0002-1691-729X
2019 (English)In: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, Vol. 48, no 18, p. 5933-5939Article in journal (Refereed) Published
Abstract [en]

A new series of homodinuclear iron complexes as models of the [FeFe]-hydrogenase active site was prepared and characterized. The complexes of the general formula [Fe-2(mcbdt)(CO)(5)PPh2R] (mcbdt = benzene-1,2-dithiol-3-carboxylic acid) feature covalent tethers that link the mcbdt ligand with the phosphine ligands which are terminally coordinated to one of the Fe centres. The synthetic feasability of the concept is demonstrated with the preparation of three novel complexes. A detailed theoretical investigation showes that by introducing a rigid covalent link between the phosphine and the bridging dithiolate ligands, the rotation of the Fe(CO)(2)P unit is hindered and higher rotation barriers were calculated compared to non-linked reference complexes. The concept of restricting Fe(L)(3) rotation is an approach to kinetically stabilize terminal hydrides which are reactive intermediates in catalytic proton reduction cycles of the enzymes.

Place, publisher, year, edition, pages
ROYAL SOC CHEMISTRY , 2019. Vol. 48, no 18, p. 5933-5939
National Category
Inorganic Chemistry
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URN: urn:nbn:se:uu:diva-390519DOI: 10.1039/c8dt05148hISI: 000472449300009PubMedID: 30839992OAI: oai:DiVA.org:uu-390519DiVA, id: diva2:1342714
Funder
Swedish Research CouncilKnut and Alice Wallenberg FoundationSwedish Energy AgencyAvailable from: 2019-08-14 Created: 2019-08-14 Last updated: 2019-08-14Bibliographically approved

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