Time-Resolved X-ray Spectroscopy in the Water Window: Elucidating Transient Valence Charge Distributions in an Aqueous Fe(II) Complex

Journal of Physical Chemistry Letters

Volumn 7, Issue 3, 2016, Pages 465-470

  Van Kuiken, Benjamin E ^a,e   Cho, Hana ^b,c,f   Hong, Kiryong ^c   Khalil, Munira ^a   Schoenlein, Robert W ^b,g   Kim, Tae Kyu ^c   Huse, Nils ^d  

^a UNIVERSITY OF WASHINGTON   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^c Pusan National University   (South Korea)

^d UNIVERSITY OF HAMBURG   (Germany)

^e MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

^f Korea Research Institute of Standards and Science   (South Korea)

^g SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH; CHARGE TRANSFER; CHEMICAL BONDS; IRON COMPOUNDS; MOLECULAR ORBITALS; NITROGEN; SPIN DYNAMICS; X RAY SPECTROSCOPY;

CHEMICAL INTERACTIONS; INTER-SYSTEM CROSSINGS; LEVEL TRANSITION; METAL-LIGAND INTERACTIONS; NEAREST NEIGHBORS; STRONG COUPLING; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; X-RAY WATER WINDOW;

DENSITY FUNCTIONAL THEORY;

EID: 84957596950     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.5b02509     Document Type: Article

References (39)

1. Ihee, H.; Wulff, M.; Kim, J.; Adachi, S. Ultrafast X-ray Scattering: Structural Dynamics from Diatomic to Protein Molecules Int. Rev. Phys. Chem. 2010, 29, 453-520 10.1080/0144235X.2010.498938
2. Katz, J. E.; Zhang, X. Y.; Attenkofer, K.; Chapman, K. W.; Frandsen, C.; Zarzycki, P.; Rosso, K. M.; Falcone, R. W.; Waychunas, G. A.; Gilbert, B. Electron Small Polarons and Their Mobility in Iron (Oxyhydr)oxide Nanoparticles Science 2012, 337, 1200-1203 10.1126/science.1223598
3. Van Kuiken, B. E.; Huse, N.; Cho, H.; Strader, M. L.; Lynch, M. S.; Schoenlein, R. W.; Khalil, M. Probing the Electronic Structure of a Photoexcited Solar Cell Dye with Transient X-ray Absorption Spectroscopy J. Phys. Chem. Lett. 2012, 3, 1695-1700 10.1021/jz300671e
4. Siefermann, K. R.; Pemmaraju, C. D.; Neppl, S.; Shavorskiy, A.; Cordones, A. A.; Vura-Weis, J.; Slaughter, D. S.; Sturm, F. P.; Weise, F.; Bluhm, H. et al. Atomic-Scale Perspective of Ultrafast Charge Transfer at a Dye-Semiconductor Interface J. Phys. Chem. Lett. 2014, 5, 2753-2759 10.1021/jz501264x
5. Milne, C.; Penfold, T.; Chergui, M. Recent Experimental and Theoretical Developments in Time-Resolved X-ray Spectroscopies Coord. Chem. Rev. 2014, 277-278, 44-68 10.1016/j.ccr.2014.02.013
6. Canton, S. E.; Kjær, K. S.; Vankó, G.; van Driel, T. B.; Adachi, S.; Bordage, A.; Bressler, C.; Chabera, P.; Christensen, M.; Dohn, A. O. et al. Visualizing the Non-Equilibrium Dynamics of Photoinduced Intramolecular Electron Transfer with Femtosecond X-ray Pulses Nat. Commun. 2015, 6, 6359 10.1038/ncomms7359
7. Mara, M. W.; Fransted, K. A.; Chen, L. X. Interplays of Excited State Structures and Dynamics in Copper(I) Diimine Complexes: Implications and Perspectives Coord. Chem. Rev. 2015, 282-283, 2-18 10.1016/j.ccr.2014.06.013
8. Smolentsev, G.; Guda, A. A.; Janousch, M.; Frieh, C.; Jud, G.; Zamponi, F.; Chavarot-Kerlidou, M.; Artero, V.; van Bokhoven, J. A.; Nachtegaal, M. X-ray Absorption Spectroscopy with Time-Tagged Photon Counting: Application to Study the Structure of a Co(I) Intermediate of H2 Evolving Photo-Catalyst Faraday Discuss. 2014, 171, 259-273 10.1039/C4FD00035H
9. Öström, H.; Öberg, H.; Xin, H.; LaRue, J.; Beye, M.; DellAngela, M.; Gladh, J.; Ng, M. L.; Sellberg, J. A.; Kaya, S. et al. Probing the Transition State Region in Catalytic CO Oxidation on Ru Science 2015, 347, 978-982 10.1126/science.1261747
10. 5 in Solution Nature 2015, 520, 78-81 10.1038/nature14296
11. Zhang, W.; Alonso-Mori, R.; Bergmann, U.; Bressler, C.; Chollet, M.; Galler, A.; Gawelda, W.; Hadt, R. G.; Hartsock, R. W.; Kroll, T. et al. Tracking Excited-State Charge and Spin Dynamics in Iron Coordination Complexes Nature 2014, 509, 345-348 10.1038/nature13252
12. 2+ Nat. Chem. 2015, 7, 629-633 10.1038/nchem.2305
13. 2 Intersystem Crossing of Low-Spin Polypyridyl Ferrous Complexes J. Am. Chem. Soc. 1993, 115, 298-307 10.1021/ja00054a043
14. Monat, J. E.; McCusker, J. K. Femtosecond Excited-State Dynamics of an Iron(II) Polypyridyl Solar Cell Sensitizer Model J. Am. Chem. Soc. 2000, 122, 4092-4097 10.1021/ja992436o
15. Smeigh, A. L.; Creelman, M.; Mathies, R. A.; McCusker, J. K. Femtosecond Time-Resolved Optical and Raman Spectroscopy of Photoinduced Spin Crossover: Temporal Resolution of Low-to-High Spin Optical Switching J. Am. Chem. Soc. 2008, 130, 14105-14107 10.1021/ja805949s
16. Hauser, A.; Enachescu, C.; Daku, M. L.; Vargas, A.; Amstutz, N. Low-Temperature Lifetimes of Metastable High-Spin States in Spin-Crossover and in Low-Spin Iron(II) Compounds: The Rule and Exceptions to the Rule Coord. Chem. Rev. 2006, 250, 1642-1652 10.1016/j.ccr.2005.12.006
17. 2+ in Solution J. Am. Chem. Soc. 2007, 129, 8199-8206 10.1021/ja070454x
18. Huse, N.; Kim, T. K.; Jamula, L.; McCusker, J. K.; de Groot, F. M. F.; Schoenlein, R. W. Photo-Induced Spin-State Conversion in Solvated Transition Metal Complexes Probed via Time-Resolved Soft X-ray Spectroscopy J. Am. Chem. Soc. 2010, 132, 6809-6816 10.1021/ja101381a
19. 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 10.1002/anie.201000844
20. Huse, N.; Cho, H.; Hong, K.; Jamula, L.; de Groot, F. M. F.; Kim, T. K.; McCusker, J. K.; Schoenlein, R. W. Femtosecond Soft X-ray Spectroscopy of Solvated Transition Metal Complexes: Deciphering the Interplay of Electronic and Structural Dynamics J. Phys. Chem. Lett. 2011, 2, 880-884 10.1021/jz200168m
21. Cho, H.; Strader, M. L.; Hong, K.; Jamula, L.; Gullikson, E. K.; Kim, T. K.; de Groot, F. M. F.; McCusker, J. K.; Schoenlein, R. W.; Huse, N. Ligand-Field Symmetry Effects in Fe(II) Polypyridyl Compounds Probed by Transient X-ray Absorption Spectroscopy Faraday Discuss. 2012, 157, 463-474 10.1039/c2fd20040f
22. Khalil, M.; Marcus, M. A.; Smeigh, A. L.; McCusker, J. K.; Chong, H. H. W.; Schoenlein, R. W. Picosecond X-ray Absorption Spectroscopy of a Photoinduced Iron(II) Spin Crossover Reaction in Solution J. Phys. Chem. A 2006, 110, 38-44 10.1021/jp055002q
23. Gawelda, W.; Pham, V.-T.; Benfatto, M.; Zaushitsyn, Y.; Kaiser, M.; Grolimund, D.; Johnson, S. L.; Abela, R.; Hauser, A.; Bressler, C.; Chergui, M. Structural Determination of a Short-Lived Excited Iron(II) Complex by Picosecond X-ray Absorption Spectroscopy Phys. Rev. Lett. 2007, 98, 057401 10.1103/PhysRevLett.98.057401
24. Bressler, C.; Milne, C.; Pham, V.-T.; ElNahhas, A.; van der Veen, R. M.; Gawelda, W.; Johnson, S.; Beaud, P.; Grolimund, D.; Kaiser, M.; Borca, C. N.; Ingold, G.; Abela, R.; Chergui, M. Femtosecond XANES Study of the Light-Induced Spin Crossover Dynamics in an Iron(II) Complex Science 2009, 323, 489-492 10.1126/science.1165733
25. Nozawa, S.; Sato, T.; Chollet, M.; Ichiyanagi, K.; Tomita, A.; Fujii, H.; Adachi, S.; Koshihara, S. Direct Probing of Spin State Dynamics Coupled with Electronic and Structural Modifications by Picosecond Time-Resolved XAFS J. Am. Chem. Soc. 2010, 132, 61-63 10.1021/ja907460b
26. Wolf, M. M. N.; Groß, R.; Schumann, C.; Wolny, J. A.; Schünemann, V.; Dossing, A.; Paulsen, H.; McGarvey, J. J.; Diller, R. Sub-Picosecond Time Resolved Infrared Spectroscopy of High-Spin State Formation in Fe(II) Spin Crossover Complexes Phys. Chem. Chem. Phys. 2008, 10, 4264-4273 10.1039/b802607f
27. 2+ Angew. Chem., Int. Ed. 2009, 48, 7184-7187 10.1002/anie.200902728
28. Cammarata, M.; Bertoni, R.; Lorenc, M.; Cailleau, H.; Di Matteo, S.; Mauriac, C.; Matar, S. F.; Lemke, H.; Chollet, M.; Ravy, S.; Laulhé, C.; Létard, J.-F.; Collet, E. Sequential Activation of Molecular Breathing and Bending during Spin-Crossover Photoswitching Revealed by Femtosecond Optical and X-ray Absorption Spectroscopy Phys. Rev. Lett. 2014, 113, 227402 10.1103/PhysRevLett.113.227402
29. 2 in the Low-Spin and in the High-Spin States J. Phys. Chem. Lett. 2010, 1, 1830-1835 10.1021/jz100548m
30. Hocking, R. K.; Wasinger, E. C.; Yan, Y. L.; de Groot, F. M. F.; Walker, F. A.; Hodgson, K. O.; Hedman, B.; Solomon, E. I. 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 J. Am. Chem. Soc. 2007, 129, 113-125 10.1021/ja065627h
31. 3-edge X-ray Absorption Spectroscopy with Time-Dependent Density Functional Theory: Model Complexes and Electron Localization in Mixed-Valence Metal Dimers J. Phys. Chem. A 2013, 117, 4444-4454 10.1021/jp401020j
32. Garcia-Lastra, J. M.; Cook, P. L.; Himpsel, F. J.; Rubio, A. Systematic Shifts of the Lowest Unoccupied Molecular Orbital Peak in X-ray Absorption for a Series of 3d Metal Porphyrins J. Chem. Phys. 2010, 133, 151103 10.1063/1.3497188
33. 2+ J. Phys. Chem. A 2012, 116, 9878-9887 10.1021/jp306917x
34. 2O Chem. Phys. Lett. 2006, 424, 66-70 10.1016/j.cplett.2006.04.051
35. Ashihara, S.; Huse, N.; Espagne, A.; Nibbering, E. T. J.; Elsaesser, T. Ultrafast Structural Dynamics of Water Induced by Dissipation of Vibrational Energy J. Phys. Chem. A 2007, 111, 743-746 10.1021/jp0676538
36. 2O Chem. Phys. Lett. 2005, 404, 389-393 10.1016/j.cplett.2005.02.007
37. Wen, H.; Huse, N.; Schoenlein, R. W.; Lindenberg, A. M. Ultrafast Conversions Between Hydrogen Bonded Structures in Liquid Water Observed by Femtosecond X-ray Spectroscopy J. Chem. Phys. 2009, 131, 234505 10.1063/1.3273204
38. Das, A. K.; Solomon, R. V.; Hofmann, F.; Meuwly, M. Inner-Shell Water Rearrangement Following Photoexcitation of Tris(2,2′-bipyridine)iron(II) J. Phys. Chem. B 2016, 10.1021/acs.jpcb.5b10980
39. van Veenendaal, M.; Chang, J.; Fedro, A. J. Model of Ultrafast Intersystem Crossing in Photoexcited Transition-Metal Organic Compounds Phys. Rev. Lett. 2010, 104, 067401 10.1103/PhysRevLett.104.067401