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Sökning: onr:"swepub:oai:DiVA.org:uu-441859" > Effect of 3d/4p Mix...

LIBRIS Formathandbok  (Information om MARC21)
FältnamnIndikatorerMetadata
00005163naa a2200481 4500
001oai:DiVA.org:uu-441859
003SwePub
008210512s2021 | |||||||||||000 ||eng|
0247 a https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-4418592 URI
0247 a https://doi.org/10.1021/jacs.0c111932 DOI
040 a (SwePub)uu
041 a engb eng
042 9 SwePub
072 7a ref2 swepub-contenttype
072 7a art2 swepub-publicationtype
1001 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
2451 0a 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 1b 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 7a NATURVETENSKAPx Kemix Fysikalisk kemi0 (SwePub)104022 hsv//swe
650 7a NATURAL SCIENCESx Chemical Sciencesx Physical Chemistry0 (SwePub)104022 hsv//eng
650 7a NATURVETENSKAPx Fysikx Atom- och molekylfysik och optik0 (SwePub)103022 hsv//swe
650 7a NATURAL SCIENCESx Physical Sciencesx Atom and Molecular Physics and Optics0 (SwePub)103022 hsv//eng
7001 a Baker, Michael L.u Stanford Univ, Dept Chem, Stanford, CA 94305 USA; Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England4 aut
7001 a Wilson, Samuel A.u Stanford Univ, Dept Chem, Stanford, CA 94305 USA4 aut
7001 a Lundberg, Marcus,d 1974-u Uppsala universitet,Molekylär biomimetik,Stanford Univ, Dept Chem, Stanford, CA 94305 USA4 aut0 (Swepub:uu)marlu250
7001 a Juhin, Amelieu Sorbonne Univ, CNRS, UMR7S90, Inst Mineral Phys Mat & Cosmochim IMPMC, F-75005 Paris, France4 aut
7001 a Arrio, Marie-Anneu Sorbonne Univ, CNRS, UMR7S90, Inst Mineral Phys Mat & Cosmochim IMPMC, F-75005 Paris, France4 aut
7001 a Yan, James J.u Stanford Univ, Dept Chem, Stanford, CA 94305 USA4 aut
7001 a Gee, Leland B.u Stanford Univ, Dept Chem, Stanford, CA 94305 USA4 aut
7001 a Braun, Augustinu Stanford Univ, Dept Chem, Stanford, CA 94305 USA4 aut
7001 a Weng, Tsu-Chienu SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA4 aut
7001 a Sokaras, Dimosthenisu SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA4 aut
7001 a Hedman, Brittu SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA4 aut
7001 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
7001 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
7102 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
7730 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
8564 u https://hal.archives-ouvertes.fr/hal-03400963/file/bi_ferric_1s2p_RIXS.pdf
8564 8u https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-441859
8564 8u https://doi.org/10.1021/jacs.0c11193

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