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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

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 » potential of this method for the study of metal sites in highly covalent coordination sites in bioinorganic chemistry.« less

Authors:
 [1];  [1];  [1];  [1];  [2];  [1]
  1. Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., 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 = {2017},
month = {2}
}

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