Ca K-Edge XAS as a Probe of Calcium Centers in Complex Systems

Martin-Diaconescu, Vlad; Gennari, Marcello; Gerey, Bertrand; Tsui, Emily; Kanady, Jacob; Tran, Rosalie; Pécaut, Jacques; Maganas, Dimitrios; Krewald, Vera; Gouré, Eric; Duboc, Carole; Yano, Junko; Agapie, Theodor; Collomb, Marie-Noelle; DeBeer, Serena

doi:10.1021/ic501991e

Title: Ca K-Edge XAS as a Probe of Calcium Centers in Complex Systems

Journal Article · Wed Dec 10 00:00:00 EST 2014 · Inorganic Chemistry

DOI:https://doi.org/10.1021/ic501991e· OSTI ID:1170248

Martin-Diaconescu, Vlad ^[1]; Gennari, Marcello ^[2]; Gerey, Bertrand ^[2]; Tsui, Emily ^[3]; Kanady, Jacob ^[3]; Tran, Rosalie ^[4]; Pécaut, Jacques ^[5]; Maganas, Dimitrios ^[1]; Krewald, Vera ^[1]; Gouré, Eric ^[2]; Duboc, Carole ^[2]; Yano, Junko ^[4]; Agapie, Theodor ^[3]; Collomb, Marie-Noelle ^[2]; DeBeer, Serena ^[6]

Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, D-45470 Mülheim an der Ruhr, Germany
Univ. Grenoble Alpes, DCM and CNRS, DCM, F-38000 Grenoble, France
California Institute of Technology, Department of Chemistry, Pasadena, California 91125, United States
Lawrence Berkeley National Laboratory − Physical Biosciences Division, Berkeley, California 94720, United States
Laboratoire de Reconnaissance Ionique et Chimie de Coordination (LCIB, SCIB, INAC, CEA Grenoble), 38054 Grenoble Cedex 9, France
Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, D-45470 Mülheim an der Ruhr, Germany, Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853, United States

Calcium K-edge pre-edges coupled with TD-DFT theoretical calculation of spectra provide a powerful approach for the characterization of complex calcium centers in inorganic and bioinorganic chemistry. Herein, Ca K-edge X-ray absorption spectroscopy (XAS) is developed as a means to characterize the local environment of calcium centers. The spectra for six, seven, and eight coordinate inorganic and molecular calcium complexes were analyzed and determined to be primarily influenced by the coordination environment and site symmetry at the calcium center. The experimental results are closely correlated to time-dependent density functional theory (TD-DFT) calculations of the XAS spectra. The applicability of this methodology to complex systems was investigated using structural mimics of the oxygen-evolving complex (OEC) of PSII. It was found that Ca K-edge XAS is a sensitive probe for structural changes occurring in the cubane heterometallic cluster due to Mn oxidation. Future applications to the OEC are discussed.

View Journal Article

Cite

Export

Save

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; R01 GM102687A; CM1202; ANR-13-BS07-0015-01; AC02-76SF00515

OSTI ID:: 1170248

Alternate ID(s):: OSTI ID: 1214646; OSTI ID: 1215432; OSTI ID: 1512168

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Vol. 54 Journal Issue: 4; ISSN 0020-1669

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 37 works

Citation information provided by
Web of Science

References (88)

Reduction potentials of heterometallic manganese-oxido cubane complexes modulated by redox-inactive metals Tsui, E. Y.; Agapie, T. Proceedings of the National Academy of Sciences, Vol. 110, Issue 25 https://doi.org/10.1073/pnas.1302677110	journal	June 2013
ATHENA , ARTEMIS , HEPHAESTUS : data analysis for X-ray absorption spectroscopy using IFEFFIT Ravel, B.; Newville, M. Journal of Synchrotron Radiation, Vol. 12, Issue 4 https://doi.org/10.1107/S0909049505012719	journal	June 2005
The versatility and universality of calcium signalling Berridge, Michael J.; Lipp, Peter; Bootman, Martin D. Nature Reviews Molecular Cell Biology, Vol. 1, Issue 1 https://doi.org/10.1038/35036035	journal	October 2000
Transesterification of vegetable oil into biodiesel catalyzed by CaO: A review Kouzu, Masato; Hidaka, Jyu-suke Fuel, Vol. 93 https://doi.org/10.1016/j.fuel.2011.09.015	journal	March 2012
Kβ Detected High-Resolution XANES of FeII and FeIII Models of the 2-His-1-Carboxylate Motif: Analysis of the Carboxylate Binding Mode Mijovilovich, Ana; Hayashi, Hisashi; Kawamura, Naomi European Journal of Inorganic Chemistry, Vol. 2012, Issue 10 https://doi.org/10.1002/ejic.201101075	journal	January 2012
Probing the 3d Spin Momentum with X-ray Emission Spectroscopy: The Case of Molecular-Spin Transitions Vankó, György; Neisius, Thomas; Molnár, Gábor The Journal of Physical Chemistry B, Vol. 110, Issue 24 https://doi.org/10.1021/jp0615961	journal	June 2006
From Limestone to Catalysis: Application of Calcium Compounds as Homogeneous Catalysts Harder, Sjoerd Chemical Reviews, Vol. 110, Issue 7 https://doi.org/10.1021/cr9003659	journal	April 2010
Calcium in ancient glazes and glasses: a XAFS study Veiga, J. P.; Figueiredo, M. O. Applied Physics A, Vol. 92, Issue 1 https://doi.org/10.1007/s00339-008-4496-0	journal	April 2008
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
Relating Structural and Thermodynamic Effects of the Pb(II) Lone Pair: A New Picolinate Ligand Designed to Accommodate the Pb(II) Lone Pair Leads to High Stability and Selectivity Pellissier, Aymeric; Bretonnière, Yann; Chatterton, Nicholas Inorganic Chemistry, Vol. 46, Issue 9 https://doi.org/10.1021/ic061823d	journal	April 2007
Spectroscopic Characterization of the Catalytically Competent Ferrous Site of the Resting, Activated, and Substrate-Bound Forms of Phenylalanine Hydroxylase Loeb, Kelly E.; Westre, Tami E.; Kappock, T. Joseph Journal of the American Chemical Society, Vol. 119, Issue 8 https://doi.org/10.1021/ja962269h	journal	February 1997
Determination of the Geometric and Electronic Structure of Activated Bleomycin Using X-ray Absorption Spectroscopy Westre, Tami E.; Loeb, Kelly E.; Zaleski, Jeffrey M. Journal of the American Chemical Society, Vol. 117, Issue 4 https://doi.org/10.1021/ja00109a014	journal	February 1995
Overview on the production of biodiesel from Jatropha curcas L. by using heterogenous catalysts Yusuf, Nik N. A. N.; Kamarudin, Siti K.; Yaakob, Zahira Biofuels, Bioproducts and Biorefining, Vol. 6, Issue 3 https://doi.org/10.1002/bbb.345	journal	February 2012
Assignment of pre-edge peaks in K-edge x-ray absorption spectra of 3d transition metal compounds: electric dipole or quadrupole? Yamamoto, Takashi X-Ray Spectrometry, Vol. 37, Issue 6 https://doi.org/10.1002/xrs.1103	journal	November 2008
Communication between the Zinc and Nickel Sites in Dimeric HypA: Metal Recognition and pH Sensing Herbst, Robert W.; Perovic, Iva; Martin-Diaconescu, Vlad Journal of the American Chemical Society, Vol. 132, Issue 30 https://doi.org/10.1021/ja1005724	journal	August 2010
Ab initio energy-adjusted pseudopotentials for elements of groups 13–17 Bergner, Andreas; Dolg, Michael; Küchle, Wolfgang Molecular Physics, Vol. 80, Issue 6 https://doi.org/10.1080/00268979300103121	journal	December 1993
Structural Differences Between Biogenic Amorphous Calcium Carbonate Phases Using X-ray Absorption Spectroscopy Levi-Kalisman, Y.; Raz, S.; Weiner, S. Advanced Functional Materials, Vol. 12, Issue 1 https://doi.org/10.1002/1616-3028(20020101)12:1<43::AID-ADFM43>3.0.CO;2-C	journal	January 2002
Ca X-ray absorption spectroscopy of C—S—H and some model compounds Kirkpatrick, R. J.; Brown, G. E.; Xu, Ning Advances in Cement Research, Vol. 9, Issue 33 https://doi.org/10.1680/adcr.1997.9.33.31	journal	January 1997
Nickel binding properties of Helicobacter pylori UreF, an accessory protein in the nickel-based activation of urease Zambelli, Barbara; Berardi, Andrea; Martin-Diaconescu, Vlad JBIC Journal of Biological Inorganic Chemistry, Vol. 19, Issue 3 https://doi.org/10.1007/s00775-013-1068-3	journal	November 2013
Effect of calcium promoter on a precipitated iron–manganese catalyst for Fischer–Tropsch synthesis Tao, Zhichao; Yang, Yong; Zhang, Chenghua Catalysis Communications, Vol. 7, Issue 12 https://doi.org/10.1016/j.catcom.2006.05.009	journal	December 2006
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
Unraveling the Helicobacter pylori UreG zinc binding site using X-ray absorption spectroscopy (XAS) and structural modeling Martin-Diaconescu, Vlad; Bellucci, Matteo; Musiani, Francesco JBIC Journal of Biological Inorganic Chemistry, Vol. 17, Issue 3 https://doi.org/10.1007/s00775-011-0857-9	journal	November 2011
The Protonation States of Oxo-Bridged Mn ^IV Dimers Resolved by Experimental and Computational Mn K Pre-Edge X-ray Absorption Spectroscopy Krewald, Vera; Lassalle-Kaiser, Benedikt; Boron, Thaddeus T. Inorganic Chemistry, Vol. 52, Issue 22 https://doi.org/10.1021/ic4008203	journal	October 2013
Biodiesel production from vegetable oil using heterogenous acid and alkali catalyst Zhang, Junhua; Chen, Shangxing; Yang, Rui Fuel, Vol. 89, Issue 10 https://doi.org/10.1016/j.fuel.2010.05.009	journal	October 2010
Crystal structure of oxygen-evolving photosystem II at a resolution of 1.9 Å Umena, Yasufumi; Kawakami, Keisuke; Shen, Jian-Ren Nature, Vol. 473, Issue 7345 https://doi.org/10.1038/nature09913	journal	April 2011
Calmodulin in a Heartbeat Sorensen, Anders B.; Søndergaard, Mads T.; Overgaard, Michael T. FEBS Journal, Vol. 280, Issue 21 https://doi.org/10.1111/febs.12337	journal	June 2013
Preliminary characterization of calcium chemical environment in apatitic and non-apatitic calcium phosphates of biological interest by X-ray absorption spectroscopy Eichert, D.; Salomé, M.; Banu, M. Spectrochimica Acta Part B: Atomic Spectroscopy, Vol. 60, Issue 6 https://doi.org/10.1016/j.sab.2005.05.012	journal	July 2005
A new heptadentate tripodal ligand leading to a gadolinium complex with an improved relaxation efficiency Bretonnière, Yann; Mazzanti, Marinella; Pécaut, Jacques Chemical Communications, Issue 7 https://doi.org/10.1039/b100657f	journal	January 2001
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
Restricted Open-Shell Configuration Interaction Cluster Calculations of the L-Edge X-ray Absorption Study of TiO ₂ and CaF ₂ Solids Maganas, Dimitrios; DeBeer, Serena; Neese, Frank Inorganic Chemistry, Vol. 53, Issue 13 https://doi.org/10.1021/ic500197v	journal	May 2014
A new mixing of Hartree–Fock and local density‐functional theories Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464304	journal	January 1993
Understanding the Effects of Concentration on the Solvation Structure of Ca ²⁺ in Aqueous Solution. I: The Perspective on Local Structure from EXAFS and XANES Fulton, John L.; Heald, Steve M.; Badyal, Yaspal S. The Journal of Physical Chemistry A, Vol. 107, Issue 23 https://doi.org/10.1021/jp0272264	journal	June 2003
Water oxidation chemistry of photosystem II Brudvig, Gary W. Philosophical Transactions of the Royal Society B: Biological Sciences, Vol. 363, Issue 1494 https://doi.org/10.1098/rstb.2007.2217	journal	October 2007
The role of calcium ions in the stability and instability of a thermolysin-like protease: Role of Calcium Ions in Stability and Instability in TLP Eijsink, V. G. H.; Matthews, B. W.; Vriend, G. Protein Science, Vol. 20, Issue 8 https://doi.org/10.1002/pro.670	journal	July 2011
X-ray Absorption Spectroscopy of Calcium-Substituted Derivatives of the Oxygen-Evolving Complex of Phostosytem II Riggs-Gelasco, Pamela J.; Mei, Rui; Ghanotakis, Demetrios F. Journal of the American Chemical Society, Vol. 118, Issue 10 https://doi.org/10.1021/ja9504505	journal	January 1996
Fully optimized contracted Gaussian basis sets for atoms Li to Kr Schäfer, Ansgar; Horn, Hans; Ahlrichs, Reinhart The Journal of Chemical Physics, Vol. 97, Issue 4 https://doi.org/10.1063/1.463096	journal	August 1992
Ca and Na environments in Na2O–CaO–Al2O3–SiO2 glasses: influence of cation mixing and cation-network interactions Cormier, L.; Neuville, D. R. Chemical Geology, Vol. 213, Issue 1-3 https://doi.org/10.1016/j.chemgeo.2004.08.049	journal	December 2004
Oxygen Atom Transfer and Oxidative Water Incorporation in Cuboidal Mn ₃ MO _n Complexes Based on Synthetic, Isotopic Labeling, and Computational Studies Kanady, Jacob S.; Mendoza-Cortes, Jose L.; Tsui, Emily Y. Journal of the American Chemical Society, Vol. 135, Issue 3 https://doi.org/10.1021/ja310022p	journal	January 2013
The Cluster Approach for the Adsorption of Small Molecules on Oxide Surfaces Staemmler, Volker Theoretical Aspects of Transition Metal Catalysis https://doi.org/10.1007/b104404	book	January 2005
Progress in the theory and interpretation of XANES Rehr, J. J.; Ankudinov, A. L. Coordination Chemistry Reviews, Vol. 249, Issue 1-2 https://doi.org/10.1016/j.ccr.2004.02.014	journal	January 2005
Origin-independent calculation of quadrupole intensities in X-ray spectroscopy Bernadotte, Stephan; Atkins, Andrew J.; Jacob, Christoph R. The Journal of Chemical Physics, Vol. 137, Issue 20 https://doi.org/10.1063/1.4766359	journal	November 2012
Spectroscopic Definition of the Geometric and Electronic Structure of the Non-Heme Iron Active Site in Iron(II) Bleomycin: Correlation with Oxygen Reactivity Loeb, Kelly E.; Zaleski, Jeffrey M.; Westre, Tami E. Journal of the American Chemical Society, Vol. 117, Issue 16 https://doi.org/10.1021/ja00121a013	journal	April 1995
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Pseudopotential approaches to Ca, Sr, and Ba hydrides. Why are some alkaline earth MX ₂ compounds bent? Kaupp, M.; Schleyer, P. v. R.; Stoll, H. The Journal of Chemical Physics, Vol. 94, Issue 2 https://doi.org/10.1063/1.459993	journal	January 1991
Structure of the hydrated Ca2+ and Cl−: Combined X-ray absorption measurements and QM/MM MD simulations study Tongraar, Anan; T-Thienprasert, Jiraroj; Rujirawat, Saroj Physical Chemistry Chemical Physics, Vol. 12, Issue 36 https://doi.org/10.1039/c0cp00136h	journal	January 2010
A Cationic Calcium Hydride Cluster Stabilized by Cyclen-Derived Macrocyclic N,N,N,N Ligands Jochmann, Phillip; Davin, Julien P.; Spaniol, Thomas P. Angewandte Chemie International Edition, Vol. 51, Issue 18 https://doi.org/10.1002/anie.201200690	journal	March 2012
Structural Characterization of the Transient Amorphous Calcium Carbonate Precursor Phase in Sea Urchin Embryos Politi, Y.; Levi-Kalisman, Y.; Raz, S. Advanced Functional Materials, Vol. 16, Issue 10 https://doi.org/10.1002/adfm.200600134	journal	July 2006
Biological Water Oxidation Cox, Nicholas; Pantazis, Dimitrios A.; Neese, Frank Accounts of Chemical Research, Vol. 46, Issue 7 https://doi.org/10.1021/ar3003249	journal	March 2013
Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory ^† DeBeer George, Serena; Petrenko, Taras; Neese, Frank The Journal of Physical Chemistry A, Vol. 112, Issue 50 https://doi.org/10.1021/jp803174m	journal	December 2008
Trinucleating Copper: Synthesis and Magnetostructural Characterization of Complexes Supported by a Hexapyridyl 1,3,5-Triarylbenzene Ligand Tsui, Emily Y.; Day, Michael W.; Agapie, Theodor Angewandte Chemie International Edition, Vol. 50, Issue 7 https://doi.org/10.1002/anie.201005232	journal	January 2011
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Weigend, Florian; Ahlrichs, Reinhart Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305 https://doi.org/10.1039/b508541a	journal	January 2005
Effect of the damping function in dispersion corrected density functional theory Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars Journal of Computational Chemistry, Vol. 32, Issue 7 https://doi.org/10.1002/jcc.21759	journal	March 2011
Calcium in the oxygen-evolving complex: Structural and mechanistic role determined by X-ray spectroscopy Yachandra, Vittal K.; Yano, Junko Journal of Photochemistry and Photobiology B: Biology, Vol. 104, Issue 1-2 https://doi.org/10.1016/j.jphotobiol.2011.02.019	journal	July 2011
Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra DeBeer George, Serena; Petrenko, Taras; Neese, Frank Inorganica Chimica Acta, Vol. 361, Issue 4 https://doi.org/10.1016/j.ica.2007.05.046	journal	March 2008
Solid-State and Solution Properties of the Lanthanide Complexes of a New Heptadentate Tripodal Ligand: A Route to Gadolinium Complexes with an Improved Relaxation Efficiency Bretonnière, Yann; Mazzanti, Marinella; Pécaut, Jacques Inorganic Chemistry, Vol. 40, Issue 26 https://doi.org/10.1021/ic010591+	journal	November 2001
Probing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy Lee, Nicole; Petrenko, Taras; Bergmann, Uwe Journal of the American Chemical Society, Vol. 132, Issue 28 https://doi.org/10.1021/ja101281e	journal	July 2010
Valence-to-Core X-Ray Emission Spectroscopy of Iron-Carbonyl Complexes: Implications for the Examination of Catalytic Intermediates Delgado-Jaime, Mario Ulises; DeBeer , Serena; Bauer, Matthias Chemistry - A European Journal, Vol. 19, Issue 47 https://doi.org/10.1002/chem.201301913	journal	October 2013
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
HERFD-XAS and valence-to-core-XES: new tools to push the limits in research with hard X-rays? Bauer, Matthias Phys. Chem. Chem. Phys., Vol. 16, Issue 27 https://doi.org/10.1039/C4CP00904E	journal	January 2014
A Synthetic Model of the Mn3Ca Subsite of the Oxygen-Evolving Complex in Photosystem II Kanady, J. S.; Tsui, E. Y.; Day, M. W. Science, Vol. 333, Issue 6043 https://doi.org/10.1126/science.1206036	journal	August 2011
Redox-inactive metals modulate the reduction potential in heterometallic manganese–oxido clusters Tsui, Emily Y.; Tran, Rosalie; Yano, Junko Nature Chemistry, Vol. 5, Issue 4 https://doi.org/10.1038/nchem.1578	journal	March 2013
Protein-Cation Interactions: Structural and Thermodynamic Aspects Arias-Moreno, X.; Abian, O.; Vega, S. Current Protein & Peptide Science, Vol. 12, Issue 4 https://doi.org/10.2174/138920311795906664	journal	June 2011
The plasma membrane calcium pump in health and disease Brini, Marisa; Calì, Tito; Ottolini, Denis FEBS Journal, Vol. 280, Issue 21 https://doi.org/10.1111/febs.12193	journal	March 2013
Crystallographic and X-ray absorption spectroscopic characterization of Helicobacter pylori UreE bound to Ni2+ and Zn2+ reveals a role for the disordered C-terminal arm in metal trafficking Banaszak, Katarzyna; Martin-Diaconescu, Vlad; Bellucci, Matteo Biochemical Journal, Vol. 441, Issue 3 https://doi.org/10.1042/BJ20111659	journal	January 2012
Ligand Identification in Titanium Complexes Using X-ray Valence-to-Core Emission Spectroscopy Swarbrick, Janine C.; Kvashnin, Yaroslav; Schulte, Karina Inorganic Chemistry, Vol. 49, Issue 18 https://doi.org/10.1021/ic100755t	journal	September 2010
Calcium-Catalyzed Cyclopropanation Haven, Tobias; Kubik, Grzegorz; Haubenreisser, Stefan Angewandte Chemie International Edition, Vol. 52, Issue 14 https://doi.org/10.1002/anie.201209053	journal	February 2013
When Bigger Is Better: Intermolecular Hydrofunctionalizations of Activated Alkenes Catalyzed by Heteroleptic Alkaline Earth Complexes Liu, Bo; Roisnel, Thierry; Carpentier, Jean-François Angewandte Chemie International Edition, Vol. 51, Issue 20 https://doi.org/10.1002/anie.201200364	journal	April 2012
Electronic structure and hybridization of CaS by means of X-ray absorption spectroscopy at Ca and S K -edges Xu, Wei; Liu, Lijuan; Cui, Mingqi Journal of Synchrotron Radiation, Vol. 20, Issue 1 https://doi.org/10.1107/S0909049512040617	journal	November 2012
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids Tao, Jianmin; Perdew, John P.; Staroverov, Viktor N. Physical Review Letters, Vol. 91, Issue 14 https://doi.org/10.1103/PhysRevLett.91.146401	journal	September 2003
Generation, Control, and Processing of Cellular Calcium Signals Carafoli, Ernesto; Santella, Luigia; Branca, Donata Critical Reviews in Biochemistry and Molecular Biology, Vol. 36, Issue 2 https://doi.org/10.1080/20014091074183	journal	January 2001
Two Interconvertible Structures that Explain the Spectroscopic Properties of the Oxygen-Evolving Complex of Photosystem II in the S ₂ State Pantazis, Dimitrios A.; Ames, William; Cox, Nicholas Angewandte Chemie International Edition, Vol. 51, Issue 39 https://doi.org/10.1002/anie.201204705	journal	August 2012
Probing the Electronic Structure of Substituted Ferrocenes with High-Resolution XANES Spectroscopy Atkins, Andrew J.; Jacob, Christoph R.; Bauer, Matthias Chemistry - A European Journal, Vol. 18, Issue 23 https://doi.org/10.1002/chem.201200649	journal	May 2012
The chemical sensitivity of X-ray spectroscopy: high energy resolution XANES versus X-ray emission spectroscopy of substituted ferrocenes Atkins, Andrew J.; Bauer, Matthias; Jacob, Christoph R. Physical Chemistry Chemical Physics, Vol. 15, Issue 21 https://doi.org/10.1039/c3cp50999k	journal	January 2013
Assembly of the water-oxidizing complex in photosystem II Becker, Kristin; Cormann, Kai U.; Nowaczyk, Marc M. Journal of Photochemistry and Photobiology B: Biology, Vol. 104, Issue 1-2 https://doi.org/10.1016/j.jphotobiol.2011.02.005	journal	July 2011
Time-dependent density functional theory within the Tamm–Dancoff approximation Hirata, So; Head-Gordon, Martin Chemical Physics Letters, Vol. 314, Issue 3-4 https://doi.org/10.1016/S0009-2614(99)01149-5	journal	December 1999
Relationship between the Dipole Strength of Ligand Pre-Edge Transitions and Metal−Ligand Covalency Neese, Frank; Hedman, Britt; Hodgson, Keith O. Inorganic Chemistry, Vol. 38, Issue 21 https://doi.org/10.1021/ic990461p	journal	October 1999
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
Magnesium incorporation into hydroxyapatite Laurencin, Danielle; Almora-Barrios, Neyvis; de Leeuw, Nora H. Biomaterials, Vol. 32, Issue 7 https://doi.org/10.1016/j.biomaterials.2010.11.017	journal	March 2011
X-ray Ca K edge of calcium adenosine triphosphate system and of simple Ca compunds Bianconi, A.; Doniach, S.; Lublin, D. Chemical Physics Letters, Vol. 59, Issue 1 https://doi.org/10.1016/0009-2614(78)85629-2	journal	November 1978
Manganese Kβ X-ray Emission Spectroscopy As a Probe of Metal–Ligand Interactions Beckwith, Martha A.; Roemelt, Michael; Collomb, Marie-Noëlle Inorganic Chemistry, Vol. 50, Issue 17 https://doi.org/10.1021/ic200970t	journal	September 2011
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange Neese, Frank; Wennmohs, Frank; Hansen, Andreas Chemical Physics, Vol. 356, Issue 1-3 https://doi.org/10.1016/j.chemphys.2008.10.036	journal	February 2009
Calcifications in human osteoarthritic articular cartilage: ex vivo assessment of calcium compounds using XANES spectroscopy Nguyen, Christelle; Ea, Hang Korng; Thiaudiere, Dominique Journal of Synchrotron Radiation, Vol. 18, Issue 3 https://doi.org/10.1107/S0909049511006984	journal	April 2011
First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches Maganas, Dimitrios; Roemelt, Michael; Hävecker, Michael Physical Chemistry Chemical Physics, Vol. 15, Issue 19 https://doi.org/10.1039/c3cp50709b	journal	January 2013
High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory Lima, Frederico A.; Bjornsson, Ragnar; Weyhermüller, Thomas Physical Chemistry Chemical Physics, Vol. 15, Issue 48 https://doi.org/10.1039/c3cp53133c	journal	January 2013
Calibration of Scalar Relativistic Density Functional Theory for the Calculation of Sulfur K-Edge X-ray Absorption Spectra DeBeer George, Serena; Neese, Frank Inorganic Chemistry, Vol. 49, Issue 4 https://doi.org/10.1021/ic902202s	journal	February 2010
Synthesis-dependant structural variations in amorphous calcium carbonate Lam, Raymond S. K.; Charnock, John M.; Lennie, Alistair CrystEngComm, Vol. 9, Issue 12 https://doi.org/10.1039/b710895h	journal	January 2007
Reactivity of Ti(iv) species hosted in TS-1 towards H2O2–H2O solutions investigated by ab initio cluster and periodic approaches combined with experimental XANES and EXAFS data: a review and new highlights Bordiga, Silvia; Bonino, Francesca; Damin, Alessandro Physical Chemistry Chemical Physics, Vol. 9, Issue 35 https://doi.org/10.1039/b706637f	journal	January 2007
On the Magnetic and Spectroscopic Properties of High-Valent Mn ₃ CaO ₄ Cubanes as Structural Units of Natural and Artificial Water-Oxidizing Catalysts Krewald, Vera; Neese, Frank; Pantazis, Dimitrios A. Journal of the American Chemical Society, Vol. 135, Issue 15 https://doi.org/10.1021/ja312552f	journal	April 2013

Similar Records

Structural characterization of the manganese sites in the photosynthetic oxygen-evolving complex using x-ray absorption spectroscopy

Journal Article · Wed Mar 28 00:00:00 EST 1990 · Journal of the American Chemical Society; (USA) · OSTI ID:1170248

Penner-Hahn, J E; Fronko, R M; Pecoraro, V L; +3 more

Ca cofactor of the water-oxidation complex: Evidence for a Mn/Ca heteronuclear cluster

Conference · Wed Jul 25 00:00:00 EDT 2001 · OSTI ID:1170248

Cinco, Roehl M; Robblee, John H; Messinger, Johannes; +5 more

Electronic Structure and Oxidation State Changes in the Mn (4) Ca Cluster of Photosystem II

Journal Article · Fri Aug 17 00:00:00 EDT 2012 · Springer Netherlands · OSTI ID:1170248

Yano, J; Pushkar, Y; Messinger, J; +3 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY

Title: Ca K-Edge XAS as a Probe of Calcium Centers in Complex Systems

Citation Formats

References (88)

Similar Records

Related Subjects