Simulating Ru L3-edge X-ray absorption spectroscopy with time-dependent density functional theory: Model complexes and electron localization in mixed-valence metal dimers

Journal of Physical Chemistry A

Volumn 117, Issue 21, 2013, Pages 4444-4454

  Van Kuiken, Benjamin E ^a   Valiev, Marat ^b   Daifuku, Stephanie L ^a,d   Bannan, Caitlin ^a   Strader, Matthew L ^c   Cho, Hana ^c   Huse, Nils ^c,e   Schoenlein, Robert W ^c   Govind, Niranjan ^b   Khalil, Munira ^a  

^a UNIVERSITY OF WASHINGTON   (United States)

^b PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^c LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^d UNIVERSITY OF ROCHESTER   (United States)

^e UNIVERSITY OF HAMBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON DELOCALIZATION; ELECTRON LOCALIZATIONS; ELECTRONIC EXCITED STATE; EXCHANGE-CORRELATION FUNCTIONALS; EXCITED ELECTRONIC STATE; LOCAL ELECTRONIC STRUCTURES; MIXED VALENCE COMPLEXES; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; DIMERS; ELECTRIC EXCITATION; ELECTRONIC STRUCTURE; QUANTUM CHEMISTRY; RUTHENIUM COMPOUNDS; X RAY ABSORPTION SPECTROSCOPY;

RUTHENIUM;

EID: 84878358218     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp401020j     Document Type: Article

References (60)

1. Campagna, S.; Puntoriero, F.; Nastasi, F.; Bergamini, G.; Balzani, V. Photochemistry and Photophysics of Coordination Compounds: Ruthenium Top. Curr. Chem. 2007, 280, 117-214
2. Grätzel, M. Recent Advances in Sensitized Mesoscopic Solar Cells Acc. Chem. Res. 2009, 42, 1788-1798
3. Concepcion, J. J.; Jurss, J. W.; Brennaman, M. K.; Hoertz, P. G.; Patrocinio, A. O. T.; Murakami Iha, N. Y.; Templeton, J. L.; Meyer, T. J. Making Oxygen with Ruthenium Complexes Acc. Chem. Res. 2009, 42, 1954-1965
4. Alperovich, I.; Smolentsev, G.; Moonshiram, D.; Jurss, J. W.; Concepcion, J. J.; Meyer, T. J.; Soldatov, A.; Pushkar, Y. Understanding the Electronic Structure of 4d Metal Complexes: From Molecular Spinors to L-Edge Spectra of a di-Ru Catalyst J. Am. Chem. Soc. 2011, 133, 15786-15794
5. Shearer, J.; Callan, P. E.; Masitas, C. A.; Grapperhaus, C. A. Influence of Sequential Thiolate Oxidation on a Nitrile Hydratase Mimic Probed by Multiedge X-Ray Absorption Spectroscopy Inorg. Chem. 2012, 51, 6032-6045
6. 2+ Probed by Picosecond X-Ray Absorption Spectroscopy J. Am. Chem. Soc. 2006, 128, 5001-5009
7. 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
8. Saes, M.; Bressler, C.; Abela, R.; Grolimund, D.; Johnson, S. L.; Heimann, P. A.; Chergui, M. Observing Photochemical Transients by Ultrafast X-Ray Absorption Spectroscopy Phys. Rev. Lett. 2003, 90, 047403/1-047403/4
9. Stavitski, E.; de Groot, F. M. F. The CTM4XAS Program for EELS and XAS Spectral Shape Analysis of Transition Metal L Edges Micron 2010, 41, 687-694
10. 2,3 Xanes Theoretical Simulation with DFT: A Test of the Core-Hole Treatment Solid State Commun. 2012, 152, 1880-1884
11. Campbell, L.; Mukamel, S. Simulation of X-Ray Absorption near Edge Spectra of Electronically Excited Ruthenium Tris-2,2′-Bipyridine J. Chem. Phys. 2004, 121, 12323-12333
12. Ekström, U.; Norman, P.; Carravetta, V. Relativistic Four-Component Static-Exchange Approximation for Core-Excitation Processes in Molecules Phys. Rev. A 2006, 73, 022501
13. 2 and Related Compounds Phys. Rev. B 2005, 72, 075123/075121-075123/075128
14. Wang, F.; Ziegler, T.; van Lenthe, E.; van Gisbergen, S.; Baerends, E. J. The Calculation of Excitation Energies Based on the Relativistic Two-Component Zeroth-Order Regular Approximation and Time-Dependent Density-Functional with Full Use of Symmetry J. Chem. Phys. 2005, 122, 204103
15. 2 J. Phys. Chem. A 2007, 111, 5270-5279
16. Bast, R.; Jensen, H. J. A.; Saue, T. Relativistic Adiabatic Time-Dependent Density Functional Theory Using Hybrid Functionals and Noncollinear Spin Magnetization Int. J. Quantum Chem. 2009, 109, 2091-2112
17. Lopata, K.; Van Kuiken, B. E.; Khalil, M.; Govind, N. Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption J. Chem. Theory Comput. 2012, 8, 3284-3292
18. Vogler, A.; Kisslinger, J. Photosubstitution of Pentaamminechlororuthenium(III) Hexacyanoruthenate(II) Following Outer-Sphere Intervalence Excitation J. Am. Chem. Soc. 1982, 104, 2311-2312
19. Neese, F. The Orca Program System WIREs: Comput. Mol. Sci. 2012, 2, 73-78
20. Becke, A. A New Mixing of Hartree-Fock and Local Density-Functional Theories J. Chem. Phys. 1993, 98, 1372
21. 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
22. Weigend, F.; Ahlrichs, R. Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy Phys. Chem. Chem. Phys. 2005, 7, 3297-3305
23. 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
24. Adamo, C.; Barone, V. Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0Model J. Chem. Phys. 1999, 110, 6158-6170
25. Dolg, M.; Wedig, U.; Stoll, H.; Preuss, H. Energy-Adjusted Ab Initio Pseudopotentials for the First Row Transition Elements J. Chem. Phys. 1987, 86, 866-872
26. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Missing Term in Effective Pair Potentials J. Phys. Chem. 1987, 91, 6269-6271
27. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. Molecular Dynamics with Coupling to an External Bath J. Chem. Phys. 1984, 81, 3684-3690
28. Valiev, M.; Bylaska, E. J.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Van Dam, H. J. J.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T. L. Nwchem: A Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations Comput. Phys. Commun. 2010, 181, 1477-1489
29. Neese, F. Calculation of Electric-Field Gradients Based on Higher-Order Generalized Douglas-Kroll Transformations J. Chem. Phys. 2005, 122, 204107
30. Pantazis, D. A.; Chen, X.-Y.; Landis, C. R.; Neese, F. All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms J. Chem. Theory Comput. 2008, 4, 908-919
31. Noro, T.; Sekiya, M.; Koga, T.; Saito, S. L. Relativistic Contracted Gaussian-Type Basis Functions for Atoms K through Xe Chem. Phys. Lett. 2009, 481, 229-233
32. Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior Phys. Rev. A 1988, 38, 3098-3100
33. Perdew, J. P. Density-Functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas Phys. Rev. B 1986, 33, 8822-8824
34. Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Climbing the Density Functional Ladder: Nonempirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids Phys. Rev. Lett. 2003, 91, 146401
35. Cohen, A. J.; Handy, N. C. Dynamic Correlation Mol. Phys. 2001, 99, 607-615
36. van Lenthe, E.; Baerends, E. J.; Snijders, J. G. Relativistic Regular Two-Component Hamiltonians J. Chem. Phys. 1993, 99, 4597-4610
37. Nichols, P.; Govind, N.; Bylaska, E. J.; de Jong, W. A. Gaussian Basis Set and Planewave Relativistic Spin-Orbit Methods in NWChem J. Chem. Theory Comput. 2009, 5, 491-499
38. 2 X-Ray Absorption Spectra of Transition Metal Compounds J. Chem. Phys. 1994, 101, 6570-6576
39. 3 J. Am. Chem. Soc. 1983, 105, 2269-2273
40. 23 X-Ray-Absorption Spectra of Ru(IV) and Ru(V) Compounds Phys. Rev. B 2000, 61, 5262-5266
41. de Groot, F. M. F. Multiplet Effects in X-Ray Spectroscopy Coord. Chem. Rev. 2005, 249, 31-63
42. 6]: A Direct Probe of Back-Bonding J. Am. Chem. Soc. 2006, 128, 10442-10451
43. DeBeer George, S.; Petrenko, T.; Neese, F. Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory J. Phys. Chem. A 2008, 112, 12936-12943
44. Prendergast, D.; Galli, G. X-Ray Absorption Spectra of Water from First Principles Calculations Phys. Rev. Lett. 2006, 96, 215502
45. Leetmaa, M.; Ljungberg, M. P.; Lyubartsev, A.; Nilsson, A.; Pettersson, L. G. M. Theoretical Approximations to X-Ray Absorption Spectroscopy of Liquid Water and Ice J. Electron Spectrosc. Relat. Phenom. 2010, 177, 135-157
46. 3 J. Chem. Phys. 1986, 84, 4824-4827
47. Van Kuiken, B. E.; Khalil, M. Simulating Picosecond Iron K-Edge X-Ray Absorption Spectra by Ab Initio Methods to Study Photoinduced Changes in the Electronic Structure of Fe(II) Spin Crossover Complexes J. Phys. Chem. A 2011, 115, 10749-10761
48. Roemelt, M.; Beckwith, M. A.; Duboc, C.; Collomb, M.-N.; Neese, F.; DeBeer, S. Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal-Ligand Interactions in Coordination Compounds Inorg. Chem. 2011, 51, 680-687
49. 2O J. Phys. Chem. 1995, 99, 2609-2616
50. Arnett, D. C.; Voehringer, P.; Scherer, N. F. Excitation Dephasing, Product Formation, and Vibrational Coherence in an Intervalence Charge-Transfer Reaction J. Am. Chem. Soc. 1995, 117, 12262-12272
51. Doorn, S. K.; Dyer, R. B.; Stoutland, P. O.; Woodruff, W. H. Ultrafast Electron Transfer and Coupled Vibrational Dynamics in Cyanide Bridged Mixed-Valence Transition-Metal Dimers J. Am. Chem. Soc. 1993, 115, 6398-6405
52. Lynch, M. S.; Van Kuiken, B. E.; Daifuku, S. L.; Khalil, M. On the Role of High-Frequency Intramolecular Vibrations in Ultrafast Back-Electron Transfer Reactions J. Phys. Chem. Lett. 2011, 2, 2252-2257
53. Lynch, M. S.; Slenkamp, K. M.; Khalil, M. Communication: Probing Non-Equilibrium Vibrational Relaxation Pathways of Highly Excited C ≡ N Stretching Modes Following Ultrafast Back-Electron Transfer J. Chem. Phys. 2012, 136, 241101-241104
54. - J. Phys. Chem. A 2000, 104, 4314-4320
55. Demadis, K. D.; Hartshorn, C. M.; Meyer, T. J. The Localized-to- Delocalized Transition in Mixed-Valence Chemistry Chem. Rev. 2001, 101, 2655-2686
56. Blackbourn, R. L.; Hupp, J. T. Probing the Molecular Basis of Solvent Reorganization in Electron-Transfer Reactions J. Phys. Chem. 1988, 92, 2817-2820
57. Vance, F. W.; Slone, R. V.; Stern, C. L.; Hupp, J. T. Comparative Absorption, Electroabsorption and Electrochemical Studies of Intervalence Electron Transfer and Electronic Coupling in Cyanide-Bridged Bimetallic Systems: Ancillary Ligand Effects Chem. Phys. 2000, 253, 313-322
58. - J. Phys. Chem. A 2008, 112, 5467-5477
59. 1-) Inorg. Chem. 1988, 27, 1611-1614
60. Vance, F. W.; Karki, L.; Reigle, J. K.; Hupp, J. T.; Ratner, M. A. Aspects of Intervalence Charge Transfer in Cyanide-Bridged Systems: Modulated Electric Field Assessment of Distances, Polarizability Changes, and Anticipated First Hyperpolarizability Characteristics J. Phys. Chem. A 1998, 102, 8320-8324