Feasibility of Valence-to-Core X-ray Emission Spectroscopy for Tracking Transient Species

Journal of Physical Chemistry C

Volumn 119, Issue 26, 2015, Pages 14571-14578

  March, Anne Marie ^a   Assefa, Tadesse A ^b   Bressler, Christian ^b,c   Doumy, Gilles ^a   Galler, Andreas ^b   Gawelda, Wojciech ^b   Kanter, Elliot P ^a   Németh, Zoltán ^d   Pápai, Mátyás ^d   Southworth, Stephen H ^a   Young, Linda ^a   Vankó, György ^d  

^a ARGONNE NATIONAL LABORATORY   (United States)

^b EUROPEAN XFEL GMBH   (Germany)

^c UNIVERSITY OF HAMBURG   (Germany)

^d INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROMAGNETIC WAVE EMISSION; EMISSION SPECTROSCOPY; LASER THEORY; PROBES; PUMPING (LASER); X RAY ABSORPTION SPECTROSCOPY; X RAY SCATTERING; X RAY SPECTROSCOPY;

EMISSION LINES; PROBE MEASUREMENTS; PUMP-PROBE TECHNIQUE; SOLUTION PHASE; TECHNICAL IMPROVEMENT; TIME RESOLVED EXPERIMENTS; TRANSIENT SPECIES; X RAY EMISSION SPECTROSCOPY;

DENSITY FUNCTIONAL THEORY;

EID: 84947556696     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp511838q     Document Type: Article

References (71)

1. de Groot, F. High-Resolution X-ray Emission and X-ray Absorption Spectroscopy Chem. Rev. 2001, 101, 1779-1808
2. Boubnov, A.; Carvalho, H. W. P.; Doronkin, D. E.; Günter, T.; Gallo, E.; Atkins, A. J.; Jacob, C. R.; Grunwaldt, J.-D. Selective Catalytic Reduction of NO Over Fe-ZSM-5: Mechanistic Insights by Operando HERFD-XANES and Valence-to-Core X-ray Emission Spectroscopy J. Am. Chem. Soc. 2014, 136, 13006-13015
3. Safonova, O. V.; Florea, M.; Bilde, J.; Delichere, P.; Millet, J. M. M. Local Environment of Vanadium in V/Al/O-Mixed Oxide Catalyst for Propane Ammoxidation: Characterization by In Situ Valence-to-Core X-ray Emission Spectroscopy and X-ray Absorption Spectroscopy J. Catal. 2009, 268, 156-164
4. Milne, C. J.; Penfold, T. J.; Chergui, M. Recent Experimental and Theoretical Developments in Time-Resolved X-ray Spectroscopies Coord. Chem. Rev. 2014, 277-278, 44-68
5. Bressler, C.; Chergui, M. Molecular Structural Dynamics Probed by Ultrafast X-Ray Absorption Spectroscopy Annu. Rev. Phys. Chem. 2010, 61, 263-282
6. Chen, L. X.; Zhang, X.; Shelby, M. L. Recent Advances on Ultrafast X-ray Spectroscopy in the Chemical Sciences Chem. Sci. 2014, 5, 4136-4152
7. Glatzel, P.; Smolentsev, G.; Bunker, G. The Electronic Structure in 3d Transition Metal Complexes: Can We Measure Oxidation States? J. Phys.: Conf. Ser. 2009, 190, 012046
8. Glatzel, P.; Bergmann, U. High Resolution 1s Core Hole X-ray Spectroscopy in 3d Transition Metal Complexes-Electronic and Structural Information Coord. Chem. Rev. 2005, 249, 65-95
9. Rovezzi, M.; Glatzel, P. Hard X-ray Emission Spectroscopy: A Powerful Tool for the Characterization of Magnetic Semiconductors Semicond. Sci. Technol. 2014, 29, 023002
10. Peng, G.; deGroot, F. M. F.; Haemaelaeinen, K.; Moore, J. A.; Wang, X.; Grush, M. M.; Hastings, J. B.; Siddons, D. P.; Armstrong, W. H. High-Resolution Manganese X-ray Fluorescence Spectroscopy. Oxidation-State and Spin-State Sensitivity J. Am. Chem. Soc. 1994, 116, 2914-2920
11. Vankó, G.; Neisius, T.; Molnár, G.; Renz, F.; Kárpáti, S.; Shukla, A.; de Groot, F. M. F. Probing the 3d Spin Momentum with X-ray Emission Spectroscopy: The Case of Molecular-Spin Transitions J. Phys. Chem. B 2006, 110, 11647-11653
12. 3 Phys. Rev. B 2006, 73, 024424
13. Rueff, J.-P.; Shukla, A. Inelastic X-ray Scattering by Electronic Excitations Under High Pressure Rev. Mod. Phys. 2010, 82, 847-896
14. Vankó, G.; de Groot, F. M. F. Comment on Spin Crossover in (Mg,Fe)O: A Mössbauer Effect Study with an Alternative Interpretation of X-ray Emission Spectroscopy Data Phys. Rev. B 2007, 75, 177101
15. Pollock, C. J.; Delgado-Jaime, M. U.; Atanasov, M.; Neese, F.; DeBeer, S. Kβ Mainline X-ray Emission Spectroscopy as an Experimental Probe of Metal-Ligand Covalency J. Am. Chem. Soc. 2014, 136, 9453-9463
16. De Groot, F.; Kotani, A. Core Level Spectroscopy of Solids; CRC: Boca Raton, FL, 2008; Vol. 6.
17. Vankó, G.; Glatzel, P.; Pham, V.-T.; Abela, R.; Grolimund, D.; Borca, C. N.; Johnson, S. L.; Milne, C. J.; Bressler, C. Picosecond Time-Resolved X-Ray Emission Spectroscopy: Ultrafast Spin-State Determination in an Iron Complex Angew. Chem., Int. Ed. 2010, 49, 5910-5912
18. 2+ J. Phys. Chem. A 2012, 116, 9878-9887
19. Vankó, G. et al. Spin-State Studies with XES and RIXS: From Static to Ultrafast J. Electron Spectrosc. Relat. Phenom. 2013, 188, 166-171
20. Zhang, W. et al. Tracking Excited-State Charge and Spin Dynamics in Iron Coordination Complexes Nature 2014, 509, 345-348
21. Kern, J. et al. Taking Snapshots of Photosynthetic Water Oxidation Using Femtosecond X-ray Diffraction and Spectroscopy Nat. Commun. 2014, 5, 4371
22. Gallo, E.; Glatzel, P. Valence to Core X-ray Emission Spectroscopy Adv. Mater. 2014, 10.1002/adma.201304994
23. Lee, N.; Petrenko, T.; Bergmann, U.; Neese, F.; DeBeer, S. Probing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy J. Am. Chem. Soc. 2010, 132, 9715-9727
24. Bauer, M. HERFD-XAS and Valence-to-Core-XES: New Tools to Push the Limits in Research with Hard X-rays? Phys. Chem. Chem. Phys. 2014, 16, 13827-13837
25. Delgado-Jaime, M. U.; Dible, B. R.; Chiang, K. P.; Brennessel, W. W.; Bergmann, U.; Holland, P. L.; DeBeer, S. Identification of a Single Light Atom within a Multinuclear Metal Cluster Using Valence-to-Core X-ray Emission Spectroscopy Inorg. Chem. 2011, 50, 10709-10717
26. 2,5 Spectra Chem. Phys. Lett. 1999, 302, 119-124
27. Swarbrick, J. C.; Kvashnin, Y.; Schulte, K.; Seenivasan, K.; Lamberti, C.; Glatzel, P. Ligand Identification in Titanium Complexes Using X-ray Valence-to-Core Emission Spectroscopy Inorg. Chem. 2010, 49, 8323-8332
28. Safonov, V. A.; Vykhodtseva, L. N.; Polukarov, Y. M.; Safonova, O. V.; Smolentsev, G.; Sikora, M.; Eeckhout, S. G.; Glatzel, P. Valence-to-Core X-ray Emission Spectroscopy Identification of Carbide Compounds in Nanocrystalline Cr Coatings Deposited from Cr(III) Electrolytes Containing Organic Substances J. Phys. Chem. B 2006, 110, 23192-23196
29. Lancaster, K. M.; Roemelt, M.; Ettenhuber, P.; Hu, Y.; Ribbe, M. W.; Neese, F.; Bergmann, U.; DeBeer, S. X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor Science 2011, 334, 974-977
30. Smolentsev, G.; Soldatov, A. V.; Messinger, J.; Merz, K.; Weyhermüller, T.; Bergmann, U.; Pushkar, Y.; Yano, J.; Yachandra, V. K.; Glatzel, P. X-ray Emission Spectroscopy To Study Ligand Valence Orbitals in Mn Coordination Complexes J. Am. Chem. Soc. 2009, 131, 13161-13167
31. Lassalle-Kaiser, B. et al. Experimental and Computational X-ray Emission Spectroscopy as a Direct Probe of Protonation States in Oxo-Bridged MnIV Dimers Relevant to Redox-Active Metalloproteins Inorg. Chem. 2013, 52, 12915-12922
32. Chandrasekaran, P.; Chiang, K. P.; Nordlund, D.; Bergmann, U.; Holland, P. L.; DeBeer, S. Sensitivity of X-ray Core Spectroscopy to Changes in Metal Ligation: A Systematic Study of Low-Coordinate, High-Spin Ferrous Complexes Inorg. Chem. 2013, 52, 6286-6298
33. Pollock, C. J.; DeBeer, S. Valence-to-Core X-ray Emission Spectroscopy: A Sensitive Probe of the Nature of a Bound Ligand J. Am. Chem. Soc. 2011, 133, 5594-5601
34. Gallo, E.; Lamberti, C.; Glatzel, P. Investigation of the Valence Electronic States of Ti(IV) in Ti Silicalite-1 Coupling X-ray Emission Spectroscopy and Density Functional Calculations Phys. Chem. Chem. Phys. 2011, 13, 19409-19419
35. Delgado-Jaime, M. U.; DeBeer, S.; Bauer, M. Valence-to-Core X-Ray Emission Spectroscopy of Iron-Carbonyl Complexes: Implications for the Examination of Catalytic Intermediates Chem.-Eur. J. 2013, 19, 15888-15897
36. Beckwith, M. A.; Roemelt, M.; Collomb, M.-N.; DuBoc, C.; Weng, T.-C.; Bergmann, U.; Glatzel, P.; Neese, F.; DeBeer, S. Manganese Kβ X-ray Emission Spectroscopy As a Probe of Metal-Ligand Interactions Inorg. Chem. 2011, 50, 8397-8409
37. Bordage, A.; Papai, M.; Sas, N. S.; Szlachetko, J.; Nachtegaal, M.; Vanko, G. On the Sensitivity of Hard X-ray Spectroscopies to the Chemical State of Br Phys. Chem. Chem. Phys. 2013, 15, 11088-11098
38. Gaur, A.; Shrivastava, B. D.; Joshi, S. K. Copper K-edge XANES of Cu(I) and Cu(II) Oxide Mixtures J. Phys. Conf. Ser. 2009, 190, 012084
39. March, A. M.; Stickrath, A.; Doumy, G.; Kanter, E. P.; Krässig, B.; Southworth, S. H.; Attenkofer, K.; Kurtz, C. A.; Chen, L. X.; Young, L. Development of High-Repetition-Rate Laser Pump/X-ray Probe Methodologies for Synchrotron Facilities Rev. Sci. Instrum. 2011, 82, 073110
40. Lima, F. A. et al. A High-Repetition Rate Scheme for Synchrotron-Based Picosecond Laser Pump/X-ray Probe Experiments on Chemical and Biological Systems in Solution Rev. Sci. Instrum. 2011, 82, 063111
41. Stebel, L.; Malvestuto, M.; Capogrosso, V.; Sigalotti, P.; Ressel, B.; Bondino, F.; Magnano, E.; Cautero, G.; Parmigiani, F. Time-Resolved Soft X-ray Absorption Setup Using Multi-Bunch Operation Modes at Synchrotrons Rev. Sci. Instrum. 2011, 82, 123109
42. Wu, B.; Zhu, D.; Acremann, Y.; Miller, T. A.; Lindenberg, A. M.; Hellwig, O.; Stöhr, J.; Scherz, A. Observations of Laser Induced Magnetization Dynamics in Co/Pd Multilayers with Coherent X-ray Scattering Appl. Phys. Lett. 2011, 99, 252505
43. Kozina, M.; Hu, T.; Wittenberg, J. S.; Szilagyi, E.; Trigo, M.; Miller, T. A.; Uher, C.; Damodaran, A.; Martin, L.; Mehta, A. Measurement of Transient Atomic Displacements in Thin Films with Picosecond and Femtometer Resolution Struct. Dyn. 2014, 1, 034301
44. Navirian, H.; Shayduk, R.; Leitenberger, W.; Goldshteyn, J.; Gaal, P.; Bargheer, M. Synchrotron-Based Ultrafast X-ray Diffraction at High Repetition Rates Rev. Sci. Instrum. 2012, 83, 063303
45. Shirom, M.; Stein, G. Excited State Chemistry of the Ferrocyanide Ion in Aqueous Solution. I. Formation of the Hydrated Electron J. Chem. Phys. 1971, 55, 3372-3378
46. Shirom, M.; Stein, G. Excited State Chemistry of the Ferrocyanide Ion in Aqueous Solution. II. Photoaquation J. Chem. Phys. 1971, 55, 3379-3382
47. Westre, T. E.; Kennepohl, P.; DeWitt, J. G.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. A Multiplet Analysis of Fe K-Edge 1s → 3d Pre-Edge Features of Iron Complexes J. Am. Chem. Soc. 1997, 119, 6297-6314
48. Penfold, T. J.; Reinhard, M.; Rittmann-Frank, M. H.; Tavernelli, I.; Rothlisberger, U.; Milne, C. J.; Glatzel, P.; Chergui, M. X-ray Spectroscopic Study of Solvent Effects on the Ferrous and Ferric Hexacyanide Anions J. Phys. Chem. A 2014, 118, 9411-9418
49. Reinhard, M.; Penfold, T. J.; Lima, F. A.; Rittmann, J.; Rittmann-Frank, M. H.; Abela, R.; Tavernelli, I.; Rothlisberger, U.; Milne, C. J.; Chergui, M. Photooxidation and Photoaquation of Iron Hexacyanide in Aqueous Solution: A Picosecond X-ray Absorption Study Struct. Dyn. 2014, 1, 024901
50. 4- J. Chem. Phys. 2005, 122, 084506
51. Dufresne, E. M.; Adams, B.; Arms, D. A.; Chollet, M.; Landahl, E. C.; Li, Y.; Walko, D. A.; Wang, J. Time-Resolved Research at the Advanced Photon Source Beamline 7-ID AIP Conf. Proc. 2010, 1234, 181-184
52. Neese, F. The ORCA Program System WIREs Comput. Mol. Sci. 2012, 2, 73-78
53. Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B 1988, 37, 785-789
54. Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
55. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields J. Phys. Chem. 1994, 98, 11623-11627
56. Schäfer, A.; Huber, C.; Ahlrichs, R. Fully Optimized Contracted Gaussian Basis Sets of Triple Zeta Valence Quality for Atoms Li to Kr J. Chem. Phys. 1994, 100, 5829-5835
57. Klamt, A.; Schuurmann, G. COSMO: A New Approach to Dielectric Screening in Solvents with Explicit Expressions for the Screening Energy and its Gradient J. Chem. Soc., Perkin Trans. 2 1993, 799-805
58. Heß, B. A.; Marian, C. M.; Wahlgren, U.; Gropen, O. A Mean-Field Spin-Orbit Method Applicable to Correlated Wavefunctions Chem. Phys. Lett. 1996, 251, 365-371
59. Glatzel, P.; Weng, T.-C.; Kvashnina, K.; Swarbrick, J.; Sikora, M.; Gallo, E.; Smolentsev, N.; Mori, R. A. Reflections on Hard X-ray Photon-In/Photon-Out Spectroscopy for Electronic Structure Studies J. Electron Spectrosc. Relat. Phenom. 2013, 188, 17-25
60. 6]: A Direct Probe of Back-Bonding J. Am. Chem. Soc. 2006, 128, 10442-10451
61. Lundberg, M.; Kroll, T.; DeBeer, S.; Bergmann, U.; Wilson, S. A.; Glatzel, P.; Nordlund, D.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. Metal-Ligand Covalency of Iron Complexes from High-Resolution Resonant Inelastic X-ray Scattering J. Am. Chem. Soc. 2013, 135, 17121-17134
62. Emschwiller, M. G.; Legros, J. L'Hydrolyse Photochimique des Solutions de Ferrocyanure de Potassium: Influence de la Frequence, de l'Intensite d'Irradiation et de la Concentration sur le Rendement Quantique Compt. Rend. 1965, 261, 1535
63. Bergmann, U.; Glatzel, P. X-ray Emission Spectroscopy Photosynth. Res. 2009, 102, 255-266
64. Verbeni, R.; Pylkkänen, T.; Huotari, S.; Simonelli, L.; Vankó, G.; Martel, K.; Henriquet, C.; Monaco, G. Multiple-element spectrometer for non-resonant inelastic X-ray spectroscopy of electronic excitations J. Synchrotron Radiat. 2009, 16, 469-476
65. Kleymenov, E.; van Bokhoven, J. A.; David, C.; Glatzel, P.; Janousch, M.; Alonso-Mori, R.; Studer, M.; Willimann, M.; Bergamaschi, A.; Henrich, B.; Nachtegaal, M. Five-Element Johann-Type X-ray Emission Spectrometer with a Single-Photon-Counting Pixel Detector Rev. Sci. Instrum. 2011, 82, 065107
66. Gog, T. et al. Momentum-Resolved Resonant and Nonresonant Inelastic X-ray Scattering at the Advanced Photon Source Synchrotron Radiat. News 2009, 22, 12-21
67. Sokaras, D.; Weng, T.-C.; Nordlund, D.; Alonso-Mori, R.; Velikov, P.; Wenger, D.; Garachtchenko, A.; George, M.; Borzenets, V.; Johnson, B.; Rabedeau, T.; Bergmann, U. A Seven-Crystal Johann-Type Hard X-ray Spectrometer at the Stanford Synchrotron Radiation Lightsource Rev. Sci. Instrum. 2013, 84, 053102
68. Alonso-Mori, R.; Kern, J.; Sokaras, D.; Weng, T.-C.; Nordlund, D.; Tran, R.; Montanez, P.; Delor, J.; Yachandra, V. K.; Yano, J. A Multi-Crystal Wavelength Dispersive X-ray Spectrometer Rev. Sci. Instrum. 2012, 83, 073114
69. Suljoti, E.; Garcia-Diez, R.; Bokarev, S. I.; Lange, K. M.; Schoch, R.; Dierker, B.; Dantz, M.; Yamamoto, K.; Engel, N.; Atak, K.; Kühn, O.; Bauer, M.; Rubensson, J.-E.; Aziz, E. F. Direct Observation of Molecular Orbital Mixing in a Solvated Organometallic Complex Angew. Chem., Int. Ed. 2013, 52, 9841-9844
70. Charvat, A.; Lugovoj, E.; Faubel, M.; Abel, B. New Design for a Time-of-Flight Mass Spectrometer with a Liquid Beam Laser Desorption Ion Source for the Analysis of Biomolecules Rev. Sci. Instrum. 2004, 75, 1209-1218
71. Lange, K. M.; Kothe, A.; Aziz, E. F. Chemistry in Solution: Recent Techniques and Applications Using Soft X-ray Spectroscopy Phys. Chem. Chem. Phys. 2012, 14, 5331-5338