Mapping the ultrafast changes of continuous shape measures in photoexcited spin crossover complexes without long-range order

Journal of Physical Chemistry C

Volumn 119, Issue 6, 2015, Pages 3322-3330

  Canton, S E ^a   Zhang, X ^b   Lawson Daku, M L ^c   Liu, Y ^d   Zhang, J ^e   Alvarez, S ^f  

^a LUND UNIVERSITY   (Sweden)

^b ARGONNE NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF GENEVA   (Switzerland)

^d LUND UNIVERSITY   (Sweden)

^e TIANJIN POLYTECHNIC UNIVERSITY   (China)

^f UNIVERSITY OF BARCELONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH; IRON COMPOUNDS; METAL COMPLEXES; RATE CONSTANTS; TRANSITION METALS; X RAY ABSORPTION SPECTROSCOPY;

CONTINUOUS SHAPE MEASURES; REACTION COORDINATES; SINGLE-MODE APPROXIMATION; SPIN-CROSSOVER COMPLEXES; SPIN-CROSSOVER PHENOMENA; STRUCTURAL INFORMATION; ULTRAFAST X-RAY ABSORPTION; UNIMOLECULAR RATE CONSTANTS;

SPIN DYNAMICS;

EID: 84923169407     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp5117189     Document Type: Article

References (92)

1. Baadji, N.; Piacenza, M.; Tugsuz, T.; Della Sala, F.; Maruccio, G.; Sanvito, S. Electrostatic Spin Crossover Effect in Polar Magnetic Molecules Nat. Mater. 2009, 8, 813-817
2. Feng, X.; Mathonière, C.; Jeon, I.-R.; Rouzières, M.; Ozarowski, A.; Aubrey, M. L.; Gonzalez, M. I.; Clérac, R.; Long, J. R. Tristability in a Light-Actuated Single-Molecule Magnet J. Am. Chem. Soc. 2013, 135, 15880-15884
3. Gaspar, A. B.; Seredyuk, M. Spin Crossover in Soft Matter Coord. Chem. Rev. 2014, 268, 41-58
4. Létard, J.-F.; Guinneau, P.; Goux-Capes, L. Towards Spin Crossover Applications Top. Curr. Chem. 2004, 235, 221-249
5. Ohkoshi, S.-i.; Imoto, K.; Tsunobuchi, Y.; Takano, S.; Tokoro, H. Light-Induced Spin-Crossover Magnet Nat. Chem. 2011, 3, 564-669
6. Roubeau, O.; Colin, A.; Schmitt, V.; Clérac, R. Thermoreversible Gels as Magneto-Optical Switches Angew. Chem., Int. Ed. 2004, 43, 3283-3286
7. Buhks, E.; Navon, G.; Bixon, M.; Jortner, J. Spin Conversion Processes in Solutions J. Am. Chem. Soc. 1980, 102, 2918-2923
8. Bernien, M.; Wiedemann, D.; Hermanns, C. F.; Krueger, A.; Rolf, D.; Kroener, W.; Mueller, P.; Grohmann, A.; Kuch, W. Spin Crossover in a Vacuum-Deposited Submonolayer of a Molecular Iron(II) Complex J. Phys. Chem. Lett. 2012, 3, 3431-3434
9. Hauser, A. Ligand Field Theoretical Considerations Top. Curr. Chem. 2004, 233, 49-58
10. 2 in Solution (btpa = N,N,N′,N′-Tetrakis(2-pyridylmethyl)-6,6′-bis(aminomethyl)-2,2′-bipyridine) Inorg. Chem. 2000, 40, 134-139
11. Zhou, J.; Wang, Q.; Sun, Q.; Kawazoe, Y.; Jena, P. J. Strain-Induced Spin Crossover in Phthalocyanine-Based Organometallic Sheets Phys. Chem. Lett. 2012, 3, 3109-3114
12. Bowman, D. N.; Jakubikova, E. Low-Spin versus High-Spin Ground State in Pseudo-Octahedral Iron Complexes Inorg. Chem. 2012, 51, 6011-6019
13. Halcrow, M. A. Structure:Function Relationships in Molecular Spin-Crossover Complexes Chem. Soc. Rev. 2011, 40, 4119-4142
14. Halcrow, M. A. Jahn-Teller Distortions in Transition Metal Compounds, and their Importance in Functional Molecular and Inorganic Materials Chem. Soc. Rev. 2013, 42, 1784-1795
15. Marchivie, M.; Guionneau, P.; Létard, J.-P.; Chasseau, D. Towards Direct Correlations Between Spin-Crossover and Structural Features in Iron(II) Complexes Acta Crystallogr., Sect. B: Struct. Sci. 2003, 59, 479-486
16. Marchivie, M.; Guionneau, P.; Létard, J.-F.; Chasseau, D. Photoinduced Spin-Transitions: the Role of the Iron(II) Environment Distortion Acta Crystallogr., Sect. B: Struct. Sci. 2005, 61, 25-28
17. Bertoni, R.; Lorenc, M.; Tissot, A.; Servol, M.; Boillot, M. L.; Collet, E. Femtosecond Spin-State Photoswitching of Molecular Nanocrystals Evidenced by Optical Spectroscopy Angew. Chem., Int. Ed. 2012, 51, 7485-7489
18. 2+ Angew. Chem. 2009, 121, 7320-7323
19. 2 Angew. Chem., Int. Ed. 2014, 53, 3863-3867
20. 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, 14105-14117
21. Bressler, C.; Milne, C.; Pham, V.-T.; ElNahhas, A.; van der Veen, R. M.; Gawelda, W.; Johnson, S.; Beaud, P.; Grolimund, D.; Kaiser, M. Femtosecond XANES Study of the Light-Induced Spin Crossover Dynamics in an Iron(II) Complex Science 2009, 323, 489-492
22. Chergui, M. Ultrafast Studies of the Light-Induced Spin Change in Fe(II)-Polypyridine Complexes. In Spin-Crossover Materials: Properties and Applications; Halcrow, M. A., Ed.; John Wiley & Sons Ltd.: Oxford, UK, 2013; doi 10.1002/9781118519301.ch15.
23. Lemke, H. T.; Bressler, C.; Chen, L. X.; Fritz, D. M.; Gaffney, K. J.; Galler, A.; Gawelda, W.; Haldrup, K.; Hartsock, R. W.; Ihee; Kim, J. Femtosecond X-ray Absorption Spectroscopy at a Hard X-ray Free Electron Laser: Application to Spin Crossover Dynamics J. Chem. Phys. B 2013, 117, 735-740
24. McCusker, J. K. X-ray Spectroscopy: Enlightened State Nat. Phys. 2014, 10, 476-477
25. Zhang, W.; Alonso-Mori, R.; Bergmann, U.; Bressler, C.; Chollet, M.; Galler, A.; Gawelda, W.; Hadt, R. G.; Hartsock, R. W.; Kroll, T. Tracking Excited-State Charge and Spin Dynamics in Iron Coordination Complexes Nature 2014, 509, 345-348
26. 3 Int. J. Quantum Chem. 2011, 111, 3385-3393
27. Papai, M.; Vanko, G.; de Graaf, C.; Rozgonyi, T. Theoretical Investigation of the Electronic Structure of Fe(II) Complexes at Spin-State Transitions J. Chem. Theory Comput. 2013, 9, 509-519
28. 2+ Chem.-Eur. J. 2013, 19, 17541-17551
29. Suaud, N.; Bonnet, M.-L.; Boilleau, C.; Labèguerie, P.; Guihéry, N. Light-Induced Excited Spin State Trapping: Ab Initio Study of the Physics at the Molecular Level J. Am. Chem. Soc. 2008, 131, 715-722
30. Hauser, A.; Enachescu, C.; Lawson-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
31. Bailar, J. C., Jr. Some Problems in the Stereochemistry of Coordination Compounds: Introductory Lecture J. Inorg. Nucl. Chem. 1958, 8, 165-175
32. Chang, H. R.; McCusker, J. K.; Toftlund, H.; Wilson, S. R.; Trautwein, A. X.; Winkler, H.; Hendrickson, D. N. [Tetrakis(2-pyridylmethyl)ethylenediamine]iron(II) Perchlorate, the First Rapidly Interconverting Ferrous Spin-Crossover Complex J. Am. Chem. Soc. 1990, 112, 6814-6827
33. 1 Intersystem Crossing in Spin-Crossover Complexes: Empirical Correlations between Activation Parameters and Ligand Structure in a Series of Polypyridyl Ferrous Complexes Inorg. Chem. 1996, 35, 2100-2112
34. McCusker, J. K.; Walda, K. N.; Dunn, R. C.; Simon, J. D.; Magde, D.; Hendrickson, D. N. Sub-picosecond ΔS = 2 Intersystem Crossing in Low-Spin Ferrous Complexes J. Am. Chem. Soc. 1992, 114, 6919-6920
35. 2 Intersystem Crossing of Low-Spin Polypyridyl Ferrous Complexes J. Am. Chem. Soc. 1993, 115, 298-307
36. Buron-Le Cointe, M.; Hébert, J.; Baldé, C.; Moisan, N.; Toupet, L.; Guionneau, P.; Létard, J. F.; Freysz, E.; Cailleau, H.; Collet, E. Intermolecular Control of Thermoswitching and Photoswitching Phenomena in Two Spin-Crossover Polymorphs Phys. Rev. B 2012, 85, 064114
37. Alvarez, S.; Alemany, P.; Casanova, D.; Cirera, J.; Llunell, M.; Avnir, D. Shape Maps and Polyhedral Interconversion Paths in Transition Metal Chemistry Coord. Chem. Rev. 2005, 249, 1693-1708
38. Alvarez, S.; Avnir, D.; Llunell, M.; Pinsky, M. Continuous Symmetry Maps and Shape Classification. The Case of Six-Coordinated Metal Compounds New J. Chem. 2002, 26, 996-1009
39. Alvarez, S.; Ruiz, E. Self-Assembly of Coordination Compounds: Design Principles. In Supramolecular Chemistry, From Molecules to Nanomaterials; Steed, J. W.; Gale, P. A., Eds.; John Wiley & Sons: Chichester, UK, 2012; Vol. 5, pp 1993-2044; ISBN 978-0-470-74640-0.
40. Dollase, W. A Method of Determining the Distortion of Coordination Polyhedral Acta Crystallogr., Sect. A 1974, 30, 513-517
41. Pinsky, M.; Avnir, D. Continuous Symmetry Measures. 5. The Classical Polyhedra Inorg. Chem. 1998, 37, 5575-5582
42. Casanova, D.; Cirera, J.; Llunell, M.; Alemany, P.; Avnir, D.; Alvarez, S. Minimal Distortion Pathways in Polyhedral Rearrangements J. Am. Chem. Soc. 2004, 126, 1755-1763
43. Alvarez, S. Relationships Between Temperature, Magnetic Moment and Continuous Symmetry Measures in Spin Crossover Complexes J. Am. Chem. Soc. 2003, 125, 6795-6802
44. Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas Phys. Rev. 1964, 136, B864
45. Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects Phys. Rev. 1965, 140, A1133
46. te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. Chemistry with ADF J. Comput. Chem. 2001, 22, 931-967
47. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865
48. Hammer, B.; Hansen, L. B.; Nørskov, J. K. Improved Adsorption Energetics within Density-Functional Theory Using Revised Perdew-Burke-Ernzerhof Functionals Phys. Rev. B 1999, 59, 7413-7421
49. Chong, D. P. Completeness Profiles of One-Electron Basis Sets Can. J. Chem. 1995, 73, 79-83
50. Van Lenthe, E.; Baerends, E. J. Optimized Slater-Type Basis Sets for the Elements 1-118 J. Comput. Chem. 2003, 24, 1142-1156
51. Klamt, A. Conductor-like Screening Model for Real Solvents: A New Approach to the Quantitative Calculation of Solvation Phenomena J. Chem. Phys. 1995, 99, 2224-2235
52. Klamt, A.; Jonas, V. Treatment of the Outlying Charge in Continuum Solvation Models J. Chem. Phys. 1996, 105, 9972-9981
53. Klamt, A.; Schüürmann, 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
54. Pye, C. C. Ziegler, An Implementation of the Conductor-Like Screening Model of Solvation within the Amsterdam Density Functional Package Theor. Chem. Acc. 1999, 101, 396-408
55. Buergi, H. B.; Dunitz, J. D. From Crystal Statics to Chemical Dynamics Acc. Chem. Res. 1983, 16, 153-161
56. Murray-Rust, P.; Buergi, H. B.; Dunitz, J. D. Chemical Reaction Paths. V. SN1 Reaction of Tetrahedral Molecules J. Am. Chem. Soc. 1975, 97, 921-922
57. Coppens, P. Molecular Excited State Structure by Time-Resolved Pump-Probe X-ray Diffraction. What is New and What are the Prospects for Further Progress ? J. Phys. Chem. Lett. 2011, 2, 616-621
58. Howard, J. A. K.; Probert, M. R. Cutting-Edge Techniques Used for the Structural Investigation of Single Crystals Science 2014, 343, 1098-1102
59. Leblanc, M.; Tressaud, A. In Comprehensive Inorganic Chemistry II, 2 nd ed.; Reedijk, J.; Poeppelmeier, K., Eds.; Elsevier: Amsterdam, 2013; p 161.
60. Constable, E. C.; Cargill Thompson, A. M. W. Ligand Reactivity in Iron(II) Complexes of 4′-(4″-Pyridyl)-2,2′:6′,2″-terpyridine J. Chem. Soc., Dalton Trans. 1992, 2947-2950
61. Constable, E. C.; Smith, D. R. 4′-(9-Anthryl)-2,2′:6′,2″-terpyridine-a Novel Luminescent Component for Metallosupramolecular Systems Supramol. Chem. 1994, 4, 5-7
62. Constable, E. C.; Davies, J. E.; Phillips, D.; Raithby, P. R. Coordination Chemistry of 5,5″-Disubstituted 2,2′:6′,2″-Terpyridines Polyhedron 1998, 17, 3989-3997
63. Constable, E. C.; Baum, G.; Bill, E.; Dyson, R.; van Eldik, R.; Fenske, D.; Kaderli, S.; Morris, D.; Neubrand, A.; Neuburger, M. Control of Iron(II) Spin States in 2,2′:6′,2″-Terpyridine Complexes through Ligand Substitution Chem.-Eur. J. 1999, 5, 498-508
64. Pelascini, F.; Wesolek, M.; Peruch, F.; De Cian, A.; Kyritsakas, N.; Lutz, P. J.; Kress, J. Iron Complexes of Terdentate Nitrogen Ligands: Formation and X-ray Structure of Three New Dicationic Complexes Polyhedron 2004, 23, 3193-3199
65. Brauchli, S. Y.; Constable, E. C.; Harris, K.; Haussinger, D.; Housecroft, C. E.; Rosel, P. J.; Zampese, J. A. Towards Catenanes Using pi-Stacking Interactions and their Influence on the Spin-State of a bis(2,2′:6′,2″-terpyridine) Iron(II) Domain Dalton Trans. 2010, 39, 10739-10748
66. Baker, A. T.; Goodwin, H. A. Crystal-Structure of Bis(2,2′-6′,2″-terpyridine)Iron(II) bis(perchlorate) Hydrate Aust. J. Chem. 1985, 38, 207-214
67. Laine, P.; Gourdon, C. A.; Launay, J.-P. Chemistry of Iron with Dipicolinic Acid. 4. Mixed-Ligand Complexes of Iron(III) and Related Compounds Inorg. Chem. 1995, 34, 5156-5165
68. Constable, E. C.; Ward, M. D. A Convenient, High Yield Synthesis of 2,2′:6′,2″-Terpyridine and Its Iron(II) Complex Inorg. Chim. Acta 1988, 141, 201-203
69. Adamson, A. W. In Inorganic Compounds with Unusual Properties; American Chemical Society: Washington, DC, 1976; Vol. 150, p 128.
70. Adamson, A. W. J. Phys. Chem. 1967, 71, 798
71. Medlycott, E. A.; Hanan, G. S. Designing Tridentate Ligands for Ruthenium(II) Complexes with Enhanced Room Temperature Luminescence Lifetimes Chem. Soc. Rev. 2005, 34, 133-142
72. Medlycott, E. A.; Hanan, G. S. Synthesis and Properties of Mono- and Oligo-Nuclear Ru(II) Complexes of Tridentate Ligands: the Quest for Long-Lived Room Temperature Excited States Coord. Chem. Rev. 2006, 250, 1763-1782
73. Brown, D. G.; Sanguantrakun, N.; Schulze, B.; Schubert, U. S.; Berlinguette, C. P. Bis(tridentate) ruthenium-terpyridine Complexes Featuring Microsecond Excited-State Lifetimes J. Am. Chem. Soc. 2012, 134, 12354-12357
74. Mercs, L.; Albrecht, M. Beyond Catalysis: N-heterocyclic Carbene Complexes as Components for Medicinal, Luminescent, and Functional Materials Applications Chem. Soc. Rev. 2010, 39, 1903-1912
75. Son, S. U.; Park, K. H.; Lee, Y.-S.; Kim, B. Y.; Choi, C. H.; Lah, M. S.; Jang, Y. H.; Jang, D.-J.; Chung, Y. K. Synthesis of Ru(II) Complexes of N-heterocyclic Carbenes and their Promising Photoluminescence Properties in Water Inorg. Chem. 2004, 43, 6896-6898
76. 2 and Effects on the Band Selectivity Chem. Mater. 2000, 12, 1083-1089
77. 3], where L Is Substituted 2,2′-Bipyridine Inorg. Chim. Acta 2002, 329, 79-92
78. 2 Thin Films Langmuir 2009, 25, 13641-13652
79. Liu, Y.; Harlang, T.; Canton, S. E.; Chabera, P.; Suarez-Alcantara, K.; Fleckhaus, A.; Vithanage, D. A.; Goransson, E.; Corani, A.; Lomoth, R. Towards Longer-Lived Metal-to-Ligand Charge Transfer States of Iron(II) Complexes: an N-heterocyclic Carbene Approach Chem. Commun. 2013, 49, 6412-6414
80. Fredin, L. A.; Pápai, M.; Rozsályi, E.; Vankó, G.; Wärnmark, K.; Sundström, V.; Persson, P. Exceptional Excited-State Lifetime of an Iron(II)-N-Heterocyclic Carbene Complex Explained J. Phys. Chem. Lett. 2014, 5, 2066-2071
81. 6 Complexes J. Am. Chem. Soc. 1979, 101, 5147-5152
82. Deeth, R. J.; Anastasi, A. E.; Wilcockson, M. J. An In Silico Design Tool for Fe(II) Spin Crossover and Light-Induced Excited Spin State-Trapped Complexes J. Am. Chem. Soc. 2010, 132, 6876-6877
83. 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
84. Benson, C. R.; Hui, A. K.; Parimal, K.; Cook, B. J.; Chen, C.-H.; Lord, R. L.; Flood, A. H.; Caulton, K. C. Multiplying the Electron Storage Capacity of a Bis-tetrazine Pincer Ligand Dalton Trans. 2014, 43, 6513-6524
85. 2- Donor Set as Promising Motif for Bis(tridentate) Iron(II) Photoactive Compounds Inorg. Chem. 2013, 52, 13369-13374
86. 3MLCT State Lifetimes: Sensitizers for Rod-Like Molecular Arrays J. Am. Chem. Soc. 2006, 128, 12616-12617
87. 3MLCT State Lifetimes: Sensitizers for Rod-Like Molecular Arrays J. Am. Chem. Soc. 2008, 130, 15533-15542
88. II Inorg. Chem. 2013, 53, 15-17
89. Craig, G. A.; Barrios, L. A.; Costa, J. S.; Roubeau, O.; Ruiz, E.; Teat, S. J.; Wilson, C. C.; Thomas, L.; Aromi, G. Synthesis of a Novel Heptacoordinated Fe(III) Dinuclear Complex: Experimental and Theoretical Study of the Magnetic Properties Dalton Trans. 2010, 39, 4874-4881
90. Craig, G. A.; Sánchez Costa, J.; Roubeau, O.; Teat, S. J.; Aromí, G. Coupled Crystallographic Order-Disorder and Spin State in a Bistable Molecule: Multiple Transition Dynamics Chem.-Eur. J. 2011, 17, 3120-3127
91. Craig, G. A.; Costa, J. S.; Teat, S. J.; Roubeau, O.; Yufit, D. S.; Howard, J. W. K.; Aromí, G. Multimetastability in a Spin-Crossover Compound Leading to Different High-Spin-to-Low-Spin Relaxation Dynamics Inorg. Chem. 2013, 52, 7203-7209
92. 2 Nanoparticles Angew. Chem., Int. Ed. 2012, 51, 12711-12715