Search: onr:"swepub:oai:DiVA.org:uu-441859" > Effect of 3d/4p Mix...
Fältnamn | Indikatorer | Metadata |
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000 | 05163naa a2200481 4500 | |
001 | oai:DiVA.org:uu-441859 | |
003 | SwePub | |
008 | 210512s2021 | |||||||||||000 ||eng| | |
024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4418592 URI |
024 | 7 | a https://doi.org/10.1021/jacs.0c111932 DOI |
040 | a (SwePub)uu | |
041 | a engb eng | |
042 | 9 SwePub | |
072 | 7 | a ref2 swepub-contenttype |
072 | 7 | a art2 swepub-publicationtype |
100 | 1 | a Kroll, Thomasu Stanford Univ, Dept Chem, Stanford, CA 94305 USA; SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA4 aut |
245 | 1 0 | a Effect of 3d/4p Mixing on 1s2p Resonant Inelastic X-ray Scattering :b Electronic Structure of Oxo-Bridged Iron Dimers |
264 | c 2021-03-17 | |
264 | 1 | b American Chemical Society (ACS),c 2021 |
338 | a print2 rdacarrier | |
520 | a 1s2p resonant inelastic X-ray scattering (1s2p RIXS) has proven successful in the determination of the differential orbital covalency (DOC, the amount of metal vs ligand character in each d molecular orbital) of highly covalent centrosymmetric iron environments including heme models and enzymes. However, many reactive intermediates have non-centrosymmetric environments, e.g., the presence of strong metal-oxo bonds, which results in the mixing of metal 4p character into the 3d orbitals. This leads to significant intensity enhancement in the metal K-pre-edge and as shown here, the associated 1s2p RIXS features, which impact their insight into electronic structure. Binuclear oxo bridged high spin Fe(III) complexes are used to determine the effects of 4p mixing on 1s2p RIXS spectra. In addition to developing the analysis of 4p mixing on K-edge XAS and 1s2p RIXS data, this study explains the selective nature of the 4p mixing that also enhances the analysis of L-edge XAS intensity in terms of DOC. These 1s2p RIXS biferric model studies enable new structural insight from related data on peroxo bridged biferric enzyme intermediates. The dimeric nature of the oxo bridged Fe(III) complexes further results in ligand-to-ligand interactions between the Fe(III) sites and angle dependent features just above the pre-edge that reflect the superexchange pathway of the oxo bridge. Finally, we present a methodology that enables DOC to be obtained when L-edge XAS is inaccessible and only 1s2p RIXS experiments can be performed as in many metalloenzyme intermediates in solution. | |
650 | 7 | a NATURVETENSKAPx Kemix Fysikalisk kemi0 (SwePub)104022 hsv//swe |
650 | 7 | a NATURAL SCIENCESx Chemical Sciencesx Physical Chemistry0 (SwePub)104022 hsv//eng |
650 | 7 | a NATURVETENSKAPx Fysikx Atom- och molekylfysik och optik0 (SwePub)103022 hsv//swe |
650 | 7 | a NATURAL SCIENCESx Physical Sciencesx Atom and Molecular Physics and Optics0 (SwePub)103022 hsv//eng |
700 | 1 | a Baker, Michael L.u Stanford Univ, Dept Chem, Stanford, CA 94305 USA; Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England4 aut |
700 | 1 | a Wilson, Samuel A.u Stanford Univ, Dept Chem, Stanford, CA 94305 USA4 aut |
700 | 1 | a Lundberg, Marcus,d 1974-u Uppsala universitet,Molekylär biomimetik,Stanford Univ, Dept Chem, Stanford, CA 94305 USA4 aut0 (Swepub:uu)marlu250 |
700 | 1 | a Juhin, Amelieu Sorbonne Univ, CNRS, UMR7S90, Inst Mineral Phys Mat & Cosmochim IMPMC, F-75005 Paris, France4 aut |
700 | 1 | a Arrio, Marie-Anneu Sorbonne Univ, CNRS, UMR7S90, Inst Mineral Phys Mat & Cosmochim IMPMC, F-75005 Paris, France4 aut |
700 | 1 | a Yan, James J.u Stanford Univ, Dept Chem, Stanford, CA 94305 USA4 aut |
700 | 1 | a Gee, Leland B.u Stanford Univ, Dept Chem, Stanford, CA 94305 USA4 aut |
700 | 1 | a Braun, Augustinu Stanford Univ, Dept Chem, Stanford, CA 94305 USA4 aut |
700 | 1 | a Weng, Tsu-Chienu SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA4 aut |
700 | 1 | a Sokaras, Dimosthenisu SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA4 aut |
700 | 1 | a Hedman, Brittu SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA4 aut |
700 | 1 | a Hodgson, Keith O.u Stanford Univ, Dept Chem, Stanford, CA 94305 USA; SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA4 aut |
700 | 1 | a Solomon, Edward I.u Stanford Univ, Dept Chem, Stanford, CA 94305 USA; SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA4 aut |
710 | 2 | a Stanford Univ, Dept Chem, Stanford, CA 94305 USA; SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USAb Stanford Univ, Dept Chem, Stanford, CA 94305 USA; Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England4 org |
773 | 0 | t Journal of the American Chemical Societyd : American Chemical Society (ACS)g 143:12, s. 4569-4584q 143:12<4569-4584x 0002-7863x 1520-5126 |
856 | 4 | u https://hal.archives-ouvertes.fr/hal-03400963/file/bi_ferric_1s2p_RIXS.pdf |
856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-441859 |
856 | 4 8 | u https://doi.org/10.1021/jacs.0c11193 |
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