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Title: L-edge sum rule analysis on 3d transition metal sites: from d10 to d0 and towards application to extremely dilute metallo-enzymes

Journal Article · · Physical Chemistry Chemical Physics. PCCP (Print)
DOI:https://doi.org/10.1039/c7cp06624d· OSTI ID:1434331

According to L-edge sum rules, the number of 3d vacancies at a transition metal site is directly proportional to the integrated intensity of the L-edge X-ray absorption spectrum (XAS) for the corresponding metal complex.

Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Biological and Environmental Research (BER)
Grant/Contract Number:
AC02-06CH11357; AC52-07NA27344
OSTI ID:
1434331
Alternate ID(s):
OSTI ID: 1465312
Report Number(s):
LLNL-JRNL-746682; PPCPFQ; 142189; TRN: US1802684
Journal Information:
Physical Chemistry Chemical Physics. PCCP (Print), Vol. 20, Issue 12; ISSN 1463-9076
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 13 works
Citation information provided by
Web of Science

References (53)

NEXAFS Spectroscopy book January 1992
Potential-Barrier Effects in Photoabsorption. I. General Theory journal March 1972
Nickel L-Edge Soft X-ray Spectroscopy of Nickel−Iron Hydrogenases and Model CompoundsEvidence for High-Spin Nickel(II) in the Active Enzyme journal November 2000
Construction and characterization of an azurin analog for the purple copper site in cytochrome c oxidase. journal January 1996
Superconducting high-resolution X-ray detectors for metalloprotein L-edge spectroscopy journal June 1999
Energy calibration issues in nuclear resonant vibrational spectroscopy: observing small spectral shifts and making fast calibrations journal August 2013
Electronic structures of active sites in copper proteins: contributions to reactivity journal June 1992
Copper L-edge spectral studies: a direct experimental probe of the ground-state covalency in the blue copper site in plastocyanin journal April 1993
Characterization of Heterogeneous Nickel Sites in CO Dehydrogenases from Clostridium thermoaceticum and Rhodospirillum rubrum by Nickel L-Edge X-ray Spectroscopy journal November 2000
Sensitivity and S/N-Ratio of Superconducting High-Resolution X-Ray Spectrometers journal June 2005
Development of Ta-based STJ X-ray Detector Arrays for Synchrotron Science journal May 2014
Development of Ta-Based Superconducting Tunnel Junction X-Ray Detector Arrays journal June 2013
X-ray circular dichroism and local magnetic fields journal February 1993
The role of nickel and iron-sulfur centers in the bioproduction of hydrogen journal January 1989
Iron L-Edge X-ray Absorption Spectroscopy of Myoglobin Complexes and Photolysis Products journal May 1997
A multichannel superconducting soft x-ray spectrometer for high-resolution spectroscopy of dilute samples journal March 2002
Orbital magnetism in Fe, Co, and Ni journal August 1990
Mn K-Edge XANES and Kβ XES Studies of Two Mn−Oxo Binuclear Complexes:  Investigation of Three Different Oxidation States Relevant to the Oxygen-Evolving Complex of Photosystem II journal July 2001
Nickel L-edge and K-edge X-ray absorption spectroscopy of non-innocent Ni[S 2 C 2 (CF 3 ) 2 ] 2 n series (n = −2, −1, 0): direct probe of nickel fractional oxidation state changes journal January 2014
[NiFe] hydrogenases: structural and spectroscopic studies of the reaction mechanism journal January 2009
L-edge X-ray absorption spectroscopy of some Ni enzymes: probe of Ni electronic structure journal March 2001
Nickel K-edge x-ray absorption fine structure of lithium nickel oxides journal May 1993
A superconducting tunnel junction x-ray detector with performance limited by statistical effects journal August 1998
Spectroscopic Investigation of Stellacyanin Mutants:  Axial Ligand Interactions at the Blue Copper Site journal September 2003
Bioinorganic applications of X-ray multiplets — The impact of Theo Tholes's work journal August 1997
X-ray absorption and dichroism of transition metals and their compounds journal August 1994
XAFS investigation of the structure and valency of nickel in some oxycompounds journal March 1995
Integrated X-ray L Absorption Spectra. Counting Holes in Ni Complexes journal October 1998
Analysis of X-ray Absorption Spectra of Some Nickel Oxycompounds Using Theoretical Standards journal January 1998
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 journal June 2001
Magnetic properties of transition-metal multilayers studied with X-ray magnetic circular dichroism spectroscopy journal January 1998
Oxidation Number Estimation of Ca in Ca-N Compounds from Ca K -edge XANES Spectra journal August 2017
X-ray Absorption Edge and EXAFS Studies of the Blue Copper Site in Stellacyanin:  Effects of Axial Amide Coordination journal November 2000
Investigation of the chemical bonding in nickel mixed oxides from electronic structure calculations journal December 1996
Extended X-ray absorption fine structure and multiple-scattering simulation of nickel dithiolene complexes Ni[S 2 C 2 (CF 3 ) 2 ] 2 n ( n = −2, −1, 0) and an olefin adduct Ni[S 2 C 2 (CF 3 ) 2 ] 2 (1-hexene) journal January 2015
Soft x-ray magnetic circular dichroism on a paramagnetic bioinorganic system
  • van Elp, J.; George, S. J.; Peng, G.
  • SPIE's 1993 International Symposium on Optics, Imaging, and Instrumentation, SPIE Proceedings https://doi.org/10.1117/12.168579
conference February 1994
A general purpose sub-keV X-ray facility at the Stanford Synchrotron Radiation Laboratory
  • Tirsell, K. Glenn; Karpenko, Victor P.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 291, Issue 1-2 https://doi.org/10.1016/0168-9002(90)90113-K
journal May 1990
A soft X-Ray Undulator Beamline at the Advanced Light Source with Circular and Variable Linear Polarization for the Spectroscopy and Microscopy of Magnetic Materials journal February 2002
Syntheses, Reactivity and Molecular Structures of RSRS-[Ni(tmc)SC6H5](PF6), RRSS-[Ni(tmc)SC6H5](CF3SO3) and RRSS-[Ni(tmc)](CF3SO3) (tmc = 1,4,8,11-Tetramethyl-1,4,8,11-tetraazacyclotetradecane) journal November 1995
Orbital and spin sum rules in x-ray magnetic circular dichroism journal November 1994
Spin and orbital magnetism in Fe-Co and Co-Ni alloys journal June 1992
An x-ray absorption spectroscopic study of nickel redox chemistry in hydrogenase journal May 1993
High resolution soft X-ray bending magnet beamline 9.3.2 with circularly polarized radiation capability at the Advanced Light Source journal May 1996
A Homoleptic Thioether Coordination Sphere That Supports Nickel(I) journal January 1996
L-Edge X-ray magnetic circular dichroism of Ni enzymes: direct probe of Ni spin states journal March 2001
X-ray circular dichroism as a probe of orbital magnetization journal March 1992
Syntheses and some properties of new nickel fluorides journal April 1995
High-resolution manganese x-ray fluorescence spectroscopy. Oxidation-state and spin-state sensitivity journal April 1994
Nickel hydrogenases: in search of the active site journal December 1994
A 36-pixel superconducting tunnel junction soft X-ray detector for environmental science applications
  • Friedrich, Stephan; Drury, Owen B.; Cramer, Stephen P.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 559, Issue 2 https://doi.org/10.1016/j.nima.2005.12.135
journal April 2006
Origin of chemical shift of manganese in lithium battery electrode materials—a comparison of hard and soft X-ray techniques journal October 2002
The electronic structure of NiO for Ni 3s-hole states including full orbital relaxation and localization journal January 1999
L-edge x-ray absorption spectroscopy of Pyrococcus furiosus rubredoxin journal May 1992

Figures / Tables (7)