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Electronic and mole...
Electronic and molecular structure relations in diiron compounds mimicking the [FeFe]-hydrogenase active site studied by X-ray spectroscopy and quantum chemistry
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- Kositzki, Ramona (författare)
- Free Univ Berlin, Fachbereich Phys, D-14195 Berlin, Germany.
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- Mebs, Stefan (författare)
- Free Univ Berlin, Fachbereich Phys, D-14195 Berlin, Germany.
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- Schuth, Nils (författare)
- Free Univ Berlin, Fachbereich Phys, D-14195 Berlin, Germany.
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- Leidel, Nils (författare)
- Free Univ Berlin, Fachbereich Phys, D-14195 Berlin, Germany.
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- Schwartz, Lennart (författare)
- Uppsala universitet,Molekylär biomimetik
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- Karnahl, Michael (författare)
- Uppsala universitet,Molekylär biomimetik,Univ Stuttgart, Inst Organ Chem, D-70569 Stuttgart, Germany.
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- Wittkamp, Florian (författare)
- Ruhr Univ Bochum, Anorgan Chem 1, D-44801 Bochum, Germany.
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- Daunke, Daniel (författare)
- Tech Univ Berlin, Inst Chem, Bioanorgan Chem, D-10623 Berlin, Germany.
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- Grohmann, Andreas (författare)
- Tech Univ Berlin, Inst Chem, Bioanorgan Chem, D-10623 Berlin, Germany.
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- Apfel, Ulf-Peter (författare)
- Ruhr Univ Bochum, Anorgan Chem 1, D-44801 Bochum, Germany.
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- Gloaguen, Frederic (författare)
- Univ Bretagne Occidentale, CNRS, UMR 6521, F-29238 Brest, France.
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- Ott, Sascha (författare)
- Uppsala universitet,Molekylär biomimetik
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- Haumann, Michael (författare)
- Free Univ Berlin, Fachbereich Phys, D-14195 Berlin, Germany.
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Free Univ Berlin, Fachbereich Phys, D-14195 Berlin, Germany Molekylär biomimetik (creator_code:org_t)
- 2017
- 2017
- Engelska.
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Ingår i: Dalton Transactions. - : ROYAL SOC CHEMISTRY. - 1477-9226 .- 1477-9234. ; 46:37, s. 12544-12557
- Relaterad länk:
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https://refubium.fu-...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Synthetic diiron compounds of the general formula Fe-2(mu-S2R)(CO)(n)(L)(6-n) (R = alkyl or aromatic groups; L = CN- or phosphines) are versatile models for the active-site cofactor of hydrogen turnover in [FeFe]-hydrogenases. A series of 18 diiron compounds, containing mostly a dithiolate bridge and terminal ligands of increasing complexity, was characterized by X-ray absorption and emission spectroscopy in combination with density functional theory. Fe K-edge absorption and K beta main-line emission spectra revealed the varying geometry and the low-spin state of the Fe(I) centers. Good agreement between experimental and calculated core-to-valence-excitation absorption and radiative valence-to-core-decay emission spectra revealed correlations between spectroscopic and structural features and provided access to the electronic configuration. Four main effects on the diiron core were identified, which were preferentially related to variation either of the dithiolate or of the terminal ligands. Alteration of the dithiolate bridge affected mainly the Fe-Fe bond strength, while more potent donor substitution and ligand field asymmetrization changed the metal charge and valence level localization. In contrast, cyanide ligation altered all relevant properties and, in particular, the frontier molecular orbital energies of the diiron core. Mutual benchmarking of experimental and theoretical parameters provides guidelines to verify the electronic properties of related diiron compounds.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
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Kositzki, Ramona
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Mebs, Stefan
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Schuth, Nils
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Leidel, Nils
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Schwartz, Lennar ...
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Karnahl, Michael
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Wittkamp, Floria ...
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Daunke, Daniel
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Grohmann, Andrea ...
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Apfel, Ulf-Peter
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Gloaguen, Freder ...
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Ott, Sascha
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Haumann, Michael
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