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

Baker, Michael L.; Mara, Michael W.; Yan, James J.; Hodgson, Keith O.; Hedman, Britt; Solomon, Edward I.

doi:10.1016/j.ccr.2017.02.004

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

Journal Article · Wed Feb 08 23:00:00 EST 2017 · Coordination Chemistry Reviews

DOI:https://doi.org/10.1016/j.ccr.2017.02.004· OSTI ID:1369247

Baker, Michael L. ^[1]; Mara, Michael W. ^[1]; Yan, James J. ^[1]; Hodgson, Keith O. ^[1]; Hedman, Britt ^[2]; Solomon, Edward I. ^[1]

Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: SLAC National Accelerator Lab., Menlo Park, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1369247

Alternate ID(s):: OSTI ID: 1550617

Journal Information:: Coordination Chemistry Reviews, Journal Name: Coordination Chemistry Reviews Journal Issue: C Vol. 345; ISSN 0010-8545

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Resonant inelastic X-ray scattering determination of the electronic structure of oxyhemoglobin and its model complex Yan, James J.; Kroll, Thomas; Baker, Michael L. Proceedings of the National Academy of Sciences, Vol. 116, Issue 8 https://doi.org/10.1073/pnas.1815981116	journal	February 2019
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L-Edge Spectroscopy of Dilute, Radiation-Sensitive Systems Using a Transition-Edge-Sensor Array Titus, Charles J.; Baker, Michael L.; Lee, Sang Jun arXiv https://doi.org/10.48550/arxiv.1706.09878	text	January 2017
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Long-Term Chemothermal Stability of Delithiated NCA in Polymer Solid-State Batteries Besli, Münir M.; Usubelli, Camille; Metzger, Michael Karlsruhe https://doi.org/10.5445/ir/1000100061	text	January 2019

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