K- and L-edge X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) determination of differential orbital covalency (DOC) of transition metal sites
Abstract
Continual advancements in the development of synchrotron radiation sources have resulted in X-ray based spectroscopic techniques capable of probing the electronic and structural properties of numerous systems. This review gives an overview of the application of metal K-edge and L-edge X-ray absorption spectroscopy (XAS), as well as Kα resonant inelastic X-ray scattering (RIXS), to the study of electronic structure in transition metal sites with emphasis on experimentally quantifying 3d orbital covalency. The specific sensitivities of K-edge XAS, L-edge XAS, and RIXS are discussed emphasizing the complementary nature of the methods. L-edge XAS and RIXS are sensitive to mixing between 3d orbitals and ligand valence orbitals, and to the differential orbital covalency (DOC), that is, the difference in the covalencies for different symmetry sets of the d orbitals. Both L-edge XAS and RIXS are highly sensitive to and enable separation of σ and π donor bonding and π back bonding contributions to bonding. Applying ligand field multiplet simulations, including charge transfer via valence bond configuration interactions, DOC can be obtained for direct comparison with density functional theory calculations and to understand chemical trends. Here, the application of RIXS as a probe of frontier molecular orbitals in a heme enzyme demonstrates themore »
- Authors:
-
- Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
- SLAC National Accelerator Lab., Menlo Park, CA (United States)
- Publication Date:
- Research Org.:
- SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1369247
- Alternate Identifier(s):
- OSTI ID: 1550617
- Grant/Contract Number:
- R01GM040392; CHE-1360046; P41GM103393; AC02-76SF00515
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Coordination Chemistry Reviews
- Additional Journal Information:
- Journal Volume: 345; Journal Issue: C; Journal ID: ISSN 0010-8545
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; X-ray absorption spectroscopy; X-ray emission spectroscopy; Transition metal ion active sites; Covalency; Electronic structure; Resonant inelastic X-ray scattering; Bioinorganic chemistry
Citation Formats
Baker, Michael L., Mara, Michael W., Yan, James J., Hodgson, Keith O., Hedman, Britt, and Solomon, Edward I. K- and L-edge X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) determination of differential orbital covalency (DOC) of transition metal sites. United States: N. p., 2017.
Web. doi:10.1016/j.ccr.2017.02.004.
Baker, Michael L., Mara, Michael W., Yan, James J., Hodgson, Keith O., Hedman, Britt, & Solomon, Edward I. K- and L-edge X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) determination of differential orbital covalency (DOC) of transition metal sites. United States. https://doi.org/10.1016/j.ccr.2017.02.004
Baker, Michael L., Mara, Michael W., Yan, James J., Hodgson, Keith O., Hedman, Britt, and Solomon, Edward I. Thu .
"K- and L-edge X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) determination of differential orbital covalency (DOC) of transition metal sites". United States. https://doi.org/10.1016/j.ccr.2017.02.004. https://www.osti.gov/servlets/purl/1369247.
@article{osti_1369247,
title = {K- and L-edge X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) determination of differential orbital covalency (DOC) of transition metal sites},
author = {Baker, Michael L. and Mara, Michael W. and Yan, James J. and Hodgson, Keith O. and Hedman, Britt and Solomon, Edward I.},
abstractNote = {Continual advancements in the development of synchrotron radiation sources have resulted in X-ray based spectroscopic techniques capable of probing the electronic and structural properties of numerous systems. This review gives an overview of the application of metal K-edge and L-edge X-ray absorption spectroscopy (XAS), as well as Kα resonant inelastic X-ray scattering (RIXS), to the study of electronic structure in transition metal sites with emphasis on experimentally quantifying 3d orbital covalency. The specific sensitivities of K-edge XAS, L-edge XAS, and RIXS are discussed emphasizing the complementary nature of the methods. L-edge XAS and RIXS are sensitive to mixing between 3d orbitals and ligand valence orbitals, and to the differential orbital covalency (DOC), that is, the difference in the covalencies for different symmetry sets of the d orbitals. Both L-edge XAS and RIXS are highly sensitive to and enable separation of σ and π donor bonding and π back bonding contributions to bonding. Applying ligand field multiplet simulations, including charge transfer via valence bond configuration interactions, DOC can be obtained for direct comparison with density functional theory calculations and to understand chemical trends. Here, the application of RIXS as a probe of frontier molecular orbitals in a heme enzyme demonstrates the potential of this method for the study of metal sites in highly covalent coordination sites in bioinorganic chemistry.},
doi = {10.1016/j.ccr.2017.02.004},
journal = {Coordination Chemistry Reviews},
number = C,
volume = 345,
place = {United States},
year = {Thu Feb 09 00:00:00 EST 2017},
month = {Thu Feb 09 00:00:00 EST 2017}
}
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