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

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

Journal Article · Thu Feb 09 00:00:00 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)

View Accepted Manuscript (Publisher)

Cite

Export

Save

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: R01GM040392; CHE-1360046; P41GM103393; AC02-76SF00515

OSTI ID:: 1369247

Alternate ID(s):: OSTI ID: 1550617

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

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 135 works

Citation information provided by
Web of Science

References (89)

Variable energy photoelectron spectroscopy: electronic structure and electronic relaxation Solomon, Edward I.; Basumallick, Lipika; Chen, Peng Coordination Chemistry Reviews, Vol. 249, Issue 1-2 https://doi.org/10.1016/j.ccr.2004.02.016	journal	January 2005
Spectroscopic and computational insight into the activation of O2 by the mononuclear Cu center in polysaccharide monooxygenases Kjaergaard, C. H.; Qayyum, M. F.; Wong, S. D. Proceedings of the National Academy of Sciences, Vol. 111, Issue 24 https://doi.org/10.1073/pnas.1408115111	journal	June 2014
Geometric and Electronic Structure of [{Cu(MeAN)} ₂ (μ-η ² :η ² (O ₂ ^2– ))] ²⁺ with an Unusually Long O–O Bond: O–O Bond Weakening vs Activation for Reductive Cleavage Park, Ga Young; Qayyum, Munzarin F.; Woertink, Julia Journal of the American Chemical Society, Vol. 134, Issue 20 https://doi.org/10.1021/ja300674m	journal	May 2012
Structure and reactivity of a mononuclear non-haem iron(III)–peroxo complex Cho, Jaeheung; Jeon, Sujin; Wilson, Samuel A. Nature, Vol. 478, Issue 7370 https://doi.org/10.1038/nature10535	journal	October 2011
Heme−Copper−Dioxygen Complexes: Toward Understanding Ligand-Environmental Effects on the Coordination Geometry, Electronic Structure, and Reactivity Halime, Zakaria; Kieber-Emmons, Matthew T.; Qayyum, Munzarin F. Inorganic Chemistry, Vol. 49, Issue 8 https://doi.org/10.1021/ic9020993	journal	April 2010
Ligand K-edge X-ray absorption spectroscopy: covalency of ligand–metal bonds Solomon, Edward I.; Hedman, Britt; Hodgson, Keith O. Coordination Chemistry Reviews, Vol. 249, Issue 1-2 https://doi.org/10.1016/j.ccr.2004.03.020	journal	January 2005
High resolution 1s core hole X-ray spectroscopy in 3d transition metal complexes—electronic and structural information Glatzel, Pieter; Bergmann, Uwe Coordination Chemistry Reviews, Vol. 249, Issue 1-2 https://doi.org/10.1016/j.ccr.2004.04.011	journal	January 2005
High-Resolution X-ray Emission and X-ray Absorption Spectroscopy de Groot, Frank Chemical Reviews, Vol. 101, Issue 6 https://doi.org/10.1021/cr9900681	journal	June 2001
First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge Cabaret, Delphine; Bordage, Amélie; Juhin, Amélie Physical Chemistry Chemical Physics, Vol. 12, Issue 21 https://doi.org/10.1039/b926499j	journal	January 2010
Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal–Ligand Interactions in Coordination Compounds Roemelt, Michael; Beckwith, Martha A.; Duboc, Carole Inorganic Chemistry, Vol. 51, Issue 1 https://doi.org/10.1021/ic202229b	journal	December 2011
Mn K-Edge X-ray Absorption Studies of Oxo- and Hydroxo-manganese(IV) Complexes: Experimental and Theoretical Insights into Pre-Edge Properties Leto, Domenick F.; Jackson, Timothy A. Inorganic Chemistry, Vol. 53, Issue 12 https://doi.org/10.1021/ic5006902	journal	May 2014
Electrochemical and in situ X-ray spectroscopic studies of MnO ₂ /reduced graphene oxide nanocomposites as a supercapacitor Chang, Han-Wei; Lu, Ying-Rui; Chen, Jeng-Lung Physical Chemistry Chemical Physics, Vol. 18, Issue 28 https://doi.org/10.1039/C6CP01192F	journal	January 2016
Electronic Structure Determination of Pyridine N-Heterocyclic Carbene Iron Dinitrogen Complexes and Neutral Ligand Derivatives Darmon, Jonathan M.; Yu, Renyuan Pony; Semproni, Scott P. Organometallics, Vol. 33, Issue 19 https://doi.org/10.1021/om500727t	journal	September 2014
Re-evaluating the Cu K pre-edge XAS transition in complexes with covalent metal–ligand interactions Tomson, Neil C.; Williams, Kamille D.; Dai, Xuliang Chemical Science, Vol. 6, Issue 4 https://doi.org/10.1039/C4SC03294B	journal	January 2015
Structural changes correlated with magnetic spin state isomorphism in the S ₂ state of the Mn ₄ CaO ₅ cluster in the oxygen-evolving complex of photosystem II Chatterjee, Ruchira; Han, Guangye; Kern, Jan Chemical Science, Vol. 7, Issue 8 https://doi.org/10.1039/C6SC00512H	journal	January 2016
Tracking the Structural and Electronic Configurations of a Cobalt Proton Reduction Catalyst in Water Moonshiram, Dooshaye; Gimbert-Suriñach, Carolina; Guda, Alexander Journal of the American Chemical Society, Vol. 138, Issue 33 https://doi.org/10.1021/jacs.6b05680	journal	August 2016
Ultrafast Excited State Relaxation of a Metalloporphyrin Revealed by Femtosecond X-ray Absorption Spectroscopy Shelby, Megan L.; Lestrange, Patrick J.; Jackson, Nicholas E. Journal of the American Chemical Society, Vol. 138, Issue 28 https://doi.org/10.1021/jacs.6b02176	journal	July 2016
Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State Vollmers, Nora Jenny; Müller, Patrick; Hoffmann, Alexander Inorganic Chemistry, Vol. 55, Issue 22 https://doi.org/10.1021/acs.inorgchem.6b01704	journal	November 2016
L-Edge X-ray Absorption Spectroscopic Investigation of {FeNO} ⁶ : Delocalization vs Antiferromagnetic Coupling Yan, James J.; Gonzales, Margarita A.; Mascharak, Pradip K. Journal of the American Chemical Society, Vol. 139, Issue 3 https://doi.org/10.1021/jacs.6b11260	journal	January 2017
Intracluster Atomic and Electronic Structural Heterogeneities in Supported Nanoscale Metal Catalysts Elsen, Annika; Jung, Ulrich; Vila, Fernando The Journal of Physical Chemistry C, Vol. 119, Issue 45 https://doi.org/10.1021/acs.jpcc.5b08267	journal	November 2015
dd Excitations in CPO-27-Ni Metal–Organic Framework: Comparison between Resonant Inelastic X-ray Scattering and UV–vis Spectroscopy Gallo, Erik; Lamberti, Carlo; Glatzel, Pieter Inorganic Chemistry, Vol. 52, Issue 10 https://doi.org/10.1021/ic400350w	journal	April 2013
The Electronic Structure of Mn in Oxides, Coordination Complexes, and the Oxygen-Evolving Complex of Photosystem II Studied by Resonant Inelastic X-ray Scattering Glatzel, Pieter; Bergmann, Uwe; Yano, Junko Journal of the American Chemical Society, Vol. 126, Issue 32 https://doi.org/10.1021/ja038579z	journal	August 2004
Electronic Structural Changes of Mn in the Oxygen-Evolving Complex of Photosystem II during the Catalytic Cycle Glatzel, Pieter; Schroeder, Henning; Pushkar, Yulia Inorganic Chemistry, Vol. 52, Issue 10 https://doi.org/10.1021/ic4005938	journal	April 2013
X-ray Spectroscopic Characterization of Co(IV) and Metal–Metal Interactions in Co ₄ O ₄ : Electronic Structure Contributions to the Formation of High-Valent States Relevant to the Oxygen Evolution Reaction Hadt, Ryan G.; Hayes, Dugan; Brodsky, Casey N. Journal of the American Chemical Society, Vol. 138, Issue 34 https://doi.org/10.1021/jacs.6b04663	journal	August 2016
Free-electron laser based resonant inelastic X-ray scattering on molecules and liquids Kunnus, Kristjan; Schreck, Simon; Föhlisch, Alexander Journal of Electron Spectroscopy and Related Phenomena, Vol. 204 https://doi.org/10.1016/j.elspec.2015.08.012	journal	October 2015
Temperature-Dependent 1s2p Resonant Inelastic X-ray Scattering of CoO Kurian, Reshmi; van Schooneveld, Matti M.; Zoltán, Németh The Journal of Physical Chemistry C, Vol. 117, Issue 6 https://doi.org/10.1021/jp3101859	journal	February 2013
Electronic Structure of an [FeFe] Hydrogenase Model Complex in Solution Revealed by X-ray Absorption Spectroscopy Using Narrow-Band Emission Detection Leidel, Nils; Chernev, Petko; Havelius, Kajsa G. V. Journal of the American Chemical Society, Vol. 134, Issue 34 https://doi.org/10.1021/ja304970p	journal	August 2012
X-ray Spectroscopic Study of Solvent Effects on the Ferrous and Ferric Hexacyanide Anions Penfold, T. J.; Reinhard, M.; Rittmann-Frank, M. H. The Journal of Physical Chemistry A, Vol. 118, Issue 40 https://doi.org/10.1021/jp5055588	journal	September 2014
X-ray absorption edge determination of the oxidation state and coordination number of copper. Application to the type 3 site in Rhus vernicifera laccase and its reaction with oxygen Kau, Lung Shan; Spira-Solomon, Darlene J.; Penner-Hahn, James E. Journal of the American Chemical Society, Vol. 109, Issue 21 https://doi.org/10.1021/ja00255a032	journal	October 1987
Observation of an electric quadrupole transition in the X-ray absorption spectrum of a Cu(II) complex Hahn, James E.; Scott, Robert A.; Hodgson, Keith O. Chemical Physics Letters, Vol. 88, Issue 6 https://doi.org/10.1016/0009-2614(82)85016-1	journal	May 1982
Ab initio studies of the x-ray absorption edge in copper complexes. I. Atomic ${Cu}^{2 +}$ and Cu(ii) ${Cl}_{2}$ Bair, Raymond A.; Goddard, William A. Physical Review B, Vol. 22, Issue 6 https://doi.org/10.1103/PhysRevB.22.2767	journal	September 1980
Metal and Ligand K-Edge XAS of Organotitanium Complexes: Metal 4p and 3d Contributions to Pre-edge Intensity and Their Contributions to Bonding DeBeer George, Serena; Brant, Patrick; Solomon, Edward I. Journal of the American Chemical Society, Vol. 127, Issue 2 https://doi.org/10.1021/ja044827v	journal	January 2005
X-ray absorption spectroscopic studies of the blue copper site: metal and ligand K-edge studies to probe the origin of the EPR hyperfine splitting in plastocyanin Shadle, Susan E.; Penner-Hahn, James E.; Schugar, Harvey J. Journal of the American Chemical Society, Vol. 115, Issue 2 https://doi.org/10.1021/ja00055a057	journal	January 1993
X-ray Absorption Edge and EXAFS Studies of the Blue Copper Site in Stellacyanin: Effects of Axial Amide Coordination ^† DeBeer, Serena; Randall, David W.; Nersissian, Aram M. The Journal of Physical Chemistry B, Vol. 104, Issue 46 https://doi.org/10.1021/jp001334d	journal	November 2000
Spectroscopic Investigation of Stellacyanin Mutants: Axial Ligand Interactions at the Blue Copper Site DeBeer George, Serena; Basumallick, Lipika; Szilagyi, Robert K. Journal of the American Chemical Society, Vol. 125, Issue 37 https://doi.org/10.1021/ja035802j	journal	September 2003
A Systematic K-edge X-ray Absorption Spectroscopic Study of Cu(III) Sites DuBois, Jennifer L.; Mukherjee, Pulakesh; Stack, T. D. P. Journal of the American Chemical Society, Vol. 122, Issue 24 https://doi.org/10.1021/ja993134p	journal	June 2000
On the Absorption Spectra of Complex Ions. I Tanabe, Yukito; Sugano, Satoru Journal of the Physical Society of Japan, Vol. 9, Issue 5 https://doi.org/10.1143/JPSJ.9.753	journal	September 1954
A Multiplet Analysis of Fe K-Edge 1s → 3d Pre-Edge Features of Iron Complexes Westre, Tami E.; Kennepohl, Pierre; DeWitt, Jane G. Journal of the American Chemical Society, Vol. 119, Issue 27 https://doi.org/10.1021/ja964352a	journal	July 1997
Hexachlorometallates of Trivalent Chromium, Manganese and Iron Hatfield, William E.; Fay, Robert C.; Pfluger, C. E. Journal of the American Chemical Society, Vol. 85, Issue 3 https://doi.org/10.1021/ja00886a003	journal	February 1963
Crystal and molecular structures of rinneite, sodium tripotassium hexachloroferrate(II), and hexaamminecobalt(III) hexachloroferrate(III). Comparison of iron-chloride distances in hexachloroferrate(II) and hexachloroferrate(III) Beattie, James K.; Moore, Christopher J. Inorganic Chemistry, Vol. 21, Issue 4 https://doi.org/10.1021/ic00134a002	journal	April 1982
Bond distances and thermal motion in ferrous fluosilicate hexahydrate: a neutron diffraction study Hamilton, W. C. Acta Crystallographica, Vol. 15, Issue 4 https://doi.org/10.1107/S0365110X62000870	journal	April 1962
Iron(II) and iron(III) complexes of N-(2-(4-imidazolyl)ethyl)pyrimidine-4-carboxamide, a ligand resembling part of the metal-binding domain of bleomycin Brown, Steven J.; Olmstead, Marilyn M.; Mascharak, Pradip K. Inorganic Chemistry, Vol. 29, Issue 17 https://doi.org/10.1021/ic00342a036	journal	August 1990
Structural and spectroscopic studies of tetrachlorophosphonium tetrachloroferrate(III), [PCl4][FeCl4] Kistenmacher, T. J.; Stucky, G. D. Inorganic Chemistry, Vol. 7, Issue 10 https://doi.org/10.1021/ic50068a040	journal	October 1968
Spectroscopic and theoretical studies of the unusual EPR parameters of distorted tetrahedral cupric sites: correlations to x-ray spectral features of core levels Gewirth, Andrew A.; Cohen, Susan L.; Schugar, Harvey J. Inorganic Chemistry, Vol. 26, Issue 7 https://doi.org/10.1021/ic00254a032	journal	April 1987
Copper L-edge spectral studies: a direct experimental probe of the ground-state covalency in the blue copper site in plastocyanin George, Simon J.; Lowery, Michael D.; Solomon, Edward I. Journal of the American Chemical Society, Vol. 115, Issue 7 https://doi.org/10.1021/ja00060a052	journal	April 1993
A Quantitative Description of the Ground-State Wave Function of Cu _A by X-ray Absorption Spectroscopy: Comparison to Plastocyanin and Relevance to Electron Transfer DeBeer George, Serena; Metz, Markus; Szilagyi, Robert K. Journal of the American Chemical Society, Vol. 123, Issue 24 https://doi.org/10.1021/ja004109i	journal	June 2001
X-ray absorption edge spectroscopy of ligands bound to open-shell metal ions: chlorine K-edge studies of covalency in tetrachlorocuprate(2-) Hedman, Britt; Hodgson, Keith O.; Solomon, Edward I. Journal of the American Chemical Society, Vol. 112, Issue 4 https://doi.org/10.1021/ja00160a062	journal	February 1990
Multiplet effects in X-ray spectroscopy Groot, Frank de Coordination Chemistry Reviews, Vol. 249, Issue 1-2 https://doi.org/10.1016/j.ccr.2004.03.018	journal	January 2005
L-edge X-ray Absorption Spectroscopy of Non-Heme Iron Sites: Experimental Determination of Differential Orbital Covalency Wasinger, Erik C.; de Groot, Frank M. F.; Hedman, Britt Journal of the American Chemical Society, Vol. 125, Issue 42 https://doi.org/10.1021/ja034634s	journal	October 2003
$L_{2}$ , 3 x-ray-absorption edges of $d^{0}$ compounds: $K^{+}$ , ${Ca}^{2 +}$ , ${Sc}^{3 +}$ , and ${Ti}^{4 +}$ in $O_{h}$ (octahedral) symmetry de Groot, F. M. F.; Fuggle, J. C.; Thole, B. T. Physical Review B, Vol. 41, Issue 2 https://doi.org/10.1103/PhysRevB.41.928	journal	January 1990
The CTM4XAS program for EELS and XAS spectral shape analysis of transition metal L edges Stavitski, Eli; de Groot, Frank M. F. Micron, Vol. 41, Issue 7 https://doi.org/10.1016/j.micron.2010.06.005	journal	October 2010
CTM4DOC : electronic structure analysis from X-ray spectroscopy Delgado-Jaime, Mario Ulises; Zhang, Kaili; Vura-Weis, Josh Journal of Synchrotron Radiation, Vol. 23, Issue 5 https://doi.org/10.1107/S1600577516012443	journal	August 2016
Fe L-Edge X-ray Absorption Spectroscopy Determination of Differential Orbital Covalency of Siderophore Model Compounds: Electronic Structure Contributions to High Stability Constants Hocking, Rosalie K.; DeBeer George, Serena; Raymond, Kenneth N. Journal of the American Chemical Society, Vol. 132, Issue 11 https://doi.org/10.1021/ja9090098	journal	March 2010
Characterization of Chemical Bonds in Bimetallic Cyanides Using X-ray Absorption Spectroscopy at L _2,3 Edges Arrio, M. -A.; Sainctavit, Ph.; Cartier dit Moulin, Ch. Journal of the American Chemical Society, Vol. 118, Issue 27 https://doi.org/10.1021/ja9542698	journal	January 1996
Soft X-ray Magnetic Circular Dichroism in Paramagnetic Systems: Element-Specific Magnetization of Two Heptanuclear Cr^III M^II₆ High-Spin Molecules Arrio, M. -A.; Scuiller, A.; Sainctavit, Ph. Journal of the American Chemical Society, Vol. 121, Issue 27 https://doi.org/10.1021/ja983521j	journal	June 1999
Photoinduced Ferrimagnetic Systems in Prussian Blue Analogues C ^I _x Co ₄ [Fe(CN) ₆ ] _y (C ^I = Alkali Cation). 2. X-ray Absorption Spectroscopy of the Metastable State Cartier dit Moulin, Christophe; Villain, Françoise; Bleuzen, Anne Journal of the American Chemical Society, Vol. 122, Issue 28 https://doi.org/10.1021/ja000349m	journal	July 2000
Fe L-Edge XAS Studies of K ₄ [Fe(CN) ₆ ] and K ₃ [Fe(CN) ₆ ]: A Direct Probe of Back-Bonding Hocking, Rosalie K.; Wasinger, Erik C.; de Groot, Frank M. F. Journal of the American Chemical Society, Vol. 128, Issue 32 https://doi.org/10.1021/ja061802i	journal	August 2006
Fe L- and K-edge XAS of Low-Spin Ferric Corrole: Bonding and Reactivity Relative to Low-Spin Ferric Porphyrin Hocking, Rosalie K.; George, Serena DeBeer; Gross, Zeev Inorganic Chemistry, Vol. 48, Issue 4 https://doi.org/10.1021/ic802248t	journal	February 2009
Fe L-Edge X-ray Absorption Spectroscopy of Low-Spin Heme Relative to Non-heme Fe Complexes: Delocalization of Fe d-Electrons into the Porphyrin Ligand Hocking, Rosalie K.; Wasinger, Erik C.; Yan, Yi-Long Journal of the American Chemical Society, Vol. 129, Issue 1 https://doi.org/10.1021/ja065627h	journal	January 2007
The Magnetic Properties and Structure of Hemoglobin, Oxyhemoglobin and Carbonmonoxyhemoglobin Pauling, Linus; Coryell, Charles D. Proceedings of the National Academy of Sciences, Vol. 22, Issue 4 https://doi.org/10.1073/pnas.22.4.210	journal	April 1936
Nature of the Iron–Oxygen Bond in Oxyhæmoglobin Weiss, Joseph J. Nature, Vol. 202, Issue 4927 https://doi.org/10.1038/202083b0	journal	April 1964
Electronic Structure of Transition-Metal Complex Ions McClure, Donald S. Radiation Research Supplement, Vol. 2 https://doi.org/10.2307/3583598	journal	January 1960
Increased-valence formulae and the bonding of oxygen to haemoglobin Harcourt, R. D. International Journal of Quantum Chemistry, Vol. 5, Issue 5 https://doi.org/10.1002/qua.560050502	journal	September 1971
Ozone Model for Bonding of an O2 to Heme in Oxyhemoglobin Goddard, W. A.; Olafson, B. D. Proceedings of the National Academy of Sciences, Vol. 72, Issue 6 https://doi.org/10.1073/pnas.72.6.2335	journal	June 1975
Iron L-Edge X-ray Absorption Spectroscopy of Oxy-Picket Fence Porphyrin: Experimental Insight into Fe–O ₂ Bonding Wilson, Samuel A.; Kroll, Thomas; Decreau, Richard A. Journal of the American Chemical Society, Vol. 135, Issue 3 https://doi.org/10.1021/ja3103583	journal	January 2013
Nature of the Fe−O ₂ Bonding in Oxy-Myoglobin: Effect of the Protein Chen, Hui; Ikeda-Saito, Masao; Shaik, Sason Journal of the American Chemical Society, Vol. 130, Issue 44 https://doi.org/10.1021/ja805434m	journal	November 2008
Iron L-Edge X-ray Absorption Spectroscopy of Myoglobin Complexes and Photolysis Products Wang, Hongxin; Peng, Gang; Miller, Lisa M. Journal of the American Chemical Society, Vol. 119, Issue 21 https://doi.org/10.1021/ja961446b	journal	May 1997
Resonant X-ray Raman scattering Gel'mukhanov, Faris; Ågren, Hans Physics Reports, Vol. 312, Issue 3-6 https://doi.org/10.1016/S0370-1573(99)00003-4	journal	May 1999
Resonant inelastic x-ray scattering spectra for electrons in solids Kotani, Akio; Shin, Shik Reviews of Modern Physics, Vol. 73, Issue 1 https://doi.org/10.1103/RevModPhys.73.203	journal	February 2001
High Resolution X-Ray Resonant Raman Scattering Carra, Paolo; Fabrizio, Michele; Thole, B. T. Physical Review Letters, Vol. 74, Issue 18 https://doi.org/10.1103/PhysRevLett.74.3700	journal	May 1995
Electronic Structure of Ni Complexes by X-ray Resonance Raman Spectroscopy (Resonant Inelastic X-ray Scattering) Glatzel, Pieter; Bergmann, Uwe; Gu, Weiwei Journal of the American Chemical Society, Vol. 124, Issue 33 https://doi.org/10.1021/ja026028n	journal	August 2002
Fe $K$ pre-edges as revealed by resonant x-ray emission Rueff, J. -P.; Journel, L.; Petit, P. -E. Physical Review B, Vol. 69, Issue 23 https://doi.org/10.1103/PhysRevB.69.235107	journal	June 2004
Isotope Effects in the Resonant Inelastic Soft X-ray Scattering Maps of Gas-Phase Methanol Benkert, A.; Meyer, F.; Hauschild, D. The Journal of Physical Chemistry A, Vol. 120, Issue 14 https://doi.org/10.1021/acs.jpca.6b02636	journal	April 2016
Perspectives of in situ/operando resonant inelastic X-ray scattering in catalytic energy materials science Liu, Yi-Sheng; Glans, Per-Anders; Chuang, Cheng-Hao Journal of Electron Spectroscopy and Related Phenomena, Vol. 200 https://doi.org/10.1016/j.elspec.2015.07.004	journal	April 2015
Viewing the Valence Electronic Structure of Ferric and Ferrous Hexacyanide in Solution from the Fe and Cyanide Perspectives Kunnus, Kristjan; Zhang, Wenkai; Delcey, Mickaël G. The Journal of Physical Chemistry B, Vol. 120, Issue 29 https://doi.org/10.1021/acs.jpcb.6b04751	journal	July 2016
Polarization Dependence of Resonant X-Ray Emission Spectra in 3 d ⁿ Transition Metal Compounds with n = 0, 1, 2, 3 Matsubara, Masahiko; Uozumi, Takayuki; Kotani, Akio Journal of the Physical Society of Japan, Vol. 71, Issue 1 https://doi.org/10.1143/JPSJ.71.347	journal	January 2002
Resonant inelastic x-ray scattering of $MnO$ : $L_{2, 3}$ edge measurements and assessment of their interpretation Ghiringhelli, G.; Matsubara, M.; Dallera, C. Physical Review B, Vol. 73, Issue 3 https://doi.org/10.1103/PhysRevB.73.035111	journal	January 2006
From Ligand Fields to Molecular Orbitals: Probing the Local Valence Electronic Structure of Ni ²⁺ in Aqueous Solution with Resonant Inelastic X-ray Scattering Kunnus, Kristjan; Josefsson, Ida; Schreck, Simon The Journal of Physical Chemistry B, Vol. 117, Issue 51 https://doi.org/10.1021/jp4100813	journal	December 2013
In Situ Characterization of the 5d Density of States of Pt Nanoparticles upon Adsorption of CO Glatzel, Pieter; Singh, Jagdeep; Kvashnina, Kristina O. Journal of the American Chemical Society, Vol. 132, Issue 8 https://doi.org/10.1021/ja907760p	journal	March 2010
Direct study of the f-electron configuration in lanthanide systems Kvashnina, Kristina O.; Butorin, Sergei M.; Glatzel, Pieter Journal of Analytical Atomic Spectrometry, Vol. 26, Issue 6 https://doi.org/10.1039/c0ja00142b	journal	January 2011
Metal–Ligand Covalency of Iron Complexes from High-Resolution Resonant Inelastic X-ray Scattering Lundberg, Marcus; Kroll, Thomas; DeBeer, Serena Journal of the American Chemical Society, Vol. 135, Issue 45 https://doi.org/10.1021/ja408072q	journal	October 2013
Resonant Inelastic X-ray Scattering on Ferrous and Ferric Bis-imidazole Porphyrin and Cytochrome c : Nature and Role of the Axial Methionine–Fe Bond Kroll, Thomas; Hadt, Ryan G.; Wilson, Samuel A. Journal of the American Chemical Society, Vol. 136, Issue 52 https://doi.org/10.1021/ja5100367	journal	December 2014
Cytochrome c: functions beyond respiration Ow, Yong-Ling P.; Green, Douglas R.; Hao, Zhenyue Nature Reviews Molecular Cell Biology, Vol. 9, Issue 7 https://doi.org/10.1038/nrm2434	journal	July 2008
Undistorted X-ray Absorption Spectroscopy Using s-Core-Orbital Emissions Golnak, Ronny; Xiao, Jie; Atak, Kaan The Journal of Physical Chemistry A, Vol. 120, Issue 18 https://doi.org/10.1021/acs.jpca.6b01699	journal	April 2016
L-Edge X-ray Absorption Spectroscopy of Dilute Systems Relevant to Metalloproteins Using an X-ray Free-Electron Laser Mitzner, Rolf; Rehanek, Jens; Kern, Jan The Journal of Physical Chemistry Letters, Vol. 4, Issue 21 https://doi.org/10.1021/jz401837f	journal	October 2013
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy Roemelt, Michael; Maganas, Dimitrios; DeBeer, Serena The Journal of Chemical Physics, Vol. 138, Issue 20 https://doi.org/10.1063/1.4804607	journal	May 2013
Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes Josefsson, Ida; Kunnus, Kristjan; Schreck, Simon The Journal of Physical Chemistry Letters, Vol. 3, Issue 23 https://doi.org/10.1021/jz301479j	journal	November 2012
Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states Pinjari, Rahul V.; Delcey, Mickaël G.; Guo, Meiyuan The Journal of Chemical Physics, Vol. 141, Issue 12 https://doi.org/10.1063/1.4896373	journal	September 2014
High-pressure Apparatus Integrated with Synchrotron Radiation Shen, G.; Wang, Y. Reviews in Mineralogy and Geochemistry, Vol. 78, Issue 1 https://doi.org/10.2138/rmg.2014.78.18	journal	January 2014

Cited By (11)

Temperature-dependent dynamics of NH ₃ -derived Cu species in the Cu-CHA SCR catalyst Borfecchia, Elisa; Negri, Chiara; Lomachenko, Kirill A. Reaction Chemistry & Engineering, Vol. 4, Issue 6 https://doi.org/10.1039/c8re00322j	journal	January 2019
Glutathione activation of an organometallic half-sandwich anticancer drug candidate by ligand attack Zhang, Xin; Ponte, Fortuna; Borfecchia, Elisa Chemical Communications, Vol. 55, Issue 97 https://doi.org/10.1039/c9cc06725f	journal	January 2019
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
L-edge spectroscopy of dilute, radiation-sensitive systems using a transition-edge-sensor array Titus, Charles J.; Baker, Michael L.; Lee, Sang Jun The Journal of Chemical Physics, Vol. 147, Issue 21 https://doi.org/10.1063/1.5000755	journal	December 2017
Long-term chemothermal stability of delithiated NCA in polymer solid-state batteries Besli, Münir M.; Usubelli, Camille; Metzger, Michael Journal of Materials Chemistry A, Vol. 7, Issue 47 https://doi.org/10.1039/c9ta11103d	journal	January 2019
In Situ X-ray Absorption Spectroscopy Studies of Nanoscale Electrocatalysts Wang, Maoyu; Árnadóttir, Líney; Xu, Zhichuan J. Nano-Micro Letters, Vol. 11, Issue 1 https://doi.org/10.1007/s40820-019-0277-x	journal	June 2019
Solvent-assisted structural conversion involving bimetallic complexes based on the tris(oxalato)ferrate( iii ) unit with the green → blue → red crystal color sequence Muzioł, Tadeusz M.; Tereba, Natalia; Podgajny, Robert Dalton Transactions, Vol. 48, Issue 30 https://doi.org/10.1039/c9dt02216c	journal	January 2019
Ultrafast X-ray Absorption Studies of the Structural Dynamics of Molecular and Biological Systems in Solution Milne, Christopher J.; Van der Veen, Renske M.; Pham, Van-Thai CHIMIA International Journal for Chemistry, Vol. 65, Issue 5 https://doi.org/10.2533/chimia.2011.303	journal	May 2011
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
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
Attosecond Transient Absorption Spooktroscopy: a ghost imaging approach to ultrafast absorption spectroscopy Driver, Taran; Li, Siqi; Champenois, Elio G. arXiv https://doi.org/10.48550/arxiv.1909.07441	text	January 2019

Similar Records

L-Edge X-ray Absorption Spectroscopic Investigation of {FeNO}⁶: Delocalization vs Antiferromagnetic Coupling

Journal Article · Thu Dec 22 00:00:00 EST 2016 · Journal of the American Chemical Society · OSTI ID:1369247

Yan, James J.; Gonzales, Margarita A.; Mascharak, Pradip K.; +3 more

Effect of 3d/4p Mixing on 1s2p Resonant Inelastic X-ray Scattering: Electronic Structure of Oxo-Bridged Iron Dimers

Journal Article · Wed Mar 17 00:00:00 EDT 2021 · Journal of the American Chemical Society · OSTI ID:1369247

Kroll, Thomas; Baker, Michael L.; Wilson, Samuel A.; +11 more

Resonant Inelastic X-ray Scattering on Ferrous and Ferric Bis-imidazole Porphyrin and Cytochrome c : Nature and Role of the Axial Methionine–Fe Bond

Journal Article · Thu Dec 18 00:00:00 EST 2014 · Journal of the American Chemical Society · OSTI ID:1369247

Kroll, Thomas; Hadt, Ryan G.; Wilson, Samuel A.; +10 more

Related Subjects

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

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

Citation Formats

References (89)

Cited By (11)

Similar Records

Related Subjects