Evolution of O2 in a seven-coordinate RuIV dimer complex with a [HOHOH]- Bridge: A computational study

Angewandte Chemie - International Edition

Volumn 49, Issue 10, 2010, Pages 1773-1777

  Nyhlén, Jonas ^a   Duan, Lele ^b   Åkermark, Björn ^a   Sun, Licheng ^b   Privalov, Timofei ^a  

^a STOCKHOLM UNIVERSITY   (Sweden)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

Density functional calculations; O o bond formation; Redox chemistry; Ruthenium

Indexed keywords

BINUCLEAR MECHANISM; BOND FORMATION; COMPUTATIONAL STUDIES; DENSITY-FUNCTIONAL CALCULATIONS; DFT CALCULATION; DIMER COMPLEXES; DIRECT COUPLING; HIGH POTENTIAL; OXYGEN RADICAL; REDOX CHEMISTRY; RUTHENIUM SPECIES;

OXYGEN; RUTHENIUM; SULFUR COMPOUNDS;

CHEMICAL BONDS;

EID: 77749327543     PISSN: 14337851     EISSN: 15213773     Source Type: Journal    
DOI: 10.1002/anie.200906439     Document Type: Article

References (54)

1. T. J. Meyer, Acc. Chem. Res. 1989 22, 163.
2. T. J. Meyer, Nature 2008 451, 778.
3. P. E. M. Siegbahn, Inorg. Chem. 2008 47, 1779.
4. A. Kudo, H. Kato, I. Tsuji, Chem. Lett. 2004 33, 1534.
5. R. Eisenberg, H. Gray, Inorg. Chem. 2008 47, 1697.
6. V. Balzani, A. Credi, M. Vebturi, ChemSusChem 2008 1, 26.
7. L. Sun, L. Hammarström, B. Åkermark, S. Styring, Chem. Soc. Rev. 2001 30, 36.
8. J. H. Alstrum-Acevedo, M. K. Brennaman, T. J. Meyer, Inorg. Chem. 2005 44, 6802.
9. E. Amouyal, Sol. Energy Mater. Sol. Cells 1995 38, 249.
10. a) J. J. Concepcion, J. W. Jurss, J. L. Templeton, T. J. Meyer, J. Am. Chem. Soc. 2008 130, 16462;
11. b) C. W. Chronister, R. A. Binstead, J. Ni, T. J. Meyer, Inorg. Chem. 1997 36, 3814;
12. c) J. J. Concepcion, J. W. Jurss, J. L. Templeton, T. J. Meyer, Proc. Natl. Acad. Sci. USA 2008 105, 17632;
13. d) F. Liu, J. J. Concepcio, J. W. Jurss, T. Cardolaccia, J. L. Templeton, T. J. Meyer, Inorg. Chem. 2008 47, 1727.
14. a) S. Romain, F. Bozoglian, X. Sala, A. Llobet, J. Am. Chem. Soc. 2009 131, 2768;
15. b) X. Sala, I. Romero, M. Rodrguez, L. Escriche, A. Llobet, Angew. Chem. 2009 121, 2882;
16. Angew. Chem. Int. Ed. 2009 48, 2842.
17. a) J. K. Hurst, Coord. Chem. Rev. 2005 249, 313;
18. b) H. Yamada, W. F. Siems, T. Koike, J. K. Hurst, J. Am. Chem. Soc. 2004 126, 9786.
19. a) J. F. Hull, D. Balcells, J. D. Blakemore, C. D. Incarvito, O. Eisenstein, G. W. Brudvig, R. H. Crabtree, J. Am. Chem. Soc. 2009 131, 8730;
20. b) C. W. Cady, R. H. Crabtree, G. W. Brudvig, Coord. Chem. Rev. 2008 252, 444.
21. H.-W. Tseng, R. Zong, J. T. Muckerman, R. Thummel, Inorg. Chem. 2008 47, 11763.
22. J. Li, Y. Shiota, K. Yoshizawa, J. Am. Chem. Soc. 2009 131, 13584.
23. a) N. D. McDaniel, F. J. Coughlin, L. L. Tinker, S. Bernhard, J. Am. Chem. Soc. 2008 130, 210;
24. b) A. Sartorel, M. Carraro, G. Scorrano, R. D. Zorzi, S. Geremia, N. D. McDaniel, S. Bernhard, M. Bonchio, J. Am. Chem. Soc. 2008 130, 5006.
25. a) X. Yang, M.-H. Baik, J. Am. Chem. Soc. 2006 128, 7476;
26. b) X. Yang, M.-H. Baik, J. Am. Chem. Soc. 2008 130, 16231.
27. T. Privalov, L. Sun, B. Åkermark, J. Liu, Y. Gao, M. Wang, Inorg. Chem. 2007 46, 7075.
28. a) T. A. Betley, Q. Wu, T. Van Voorhis, D. G. Nocera, Inorg. Chem. 2008 47, 1849;
29. b) M. W. Kanan, D. G. Nocera, Science 2008 321, 1072.
30. a) J. T. Muckerman, D. E. Polyansky, T. Wada, K. Tanaka, E. Fujita, Inorg. Chem. 2008 47, 1787;
31. b) Y. V. Geletii, B. Botar, P. Kögerler, D. A. Hillesheim, D. G. Musaev, C. L. Hill, Angew. Chem. 2008 120, 3960;
32. Angew. Chem. Int. Ed. 2008 47, 3896;
33. c) C. S. Mullins, V. L. Pecoraro, Coord. Chem. Rev. 2008 252, 416;
34. d) Y. Xu, T. Åkermark, V. Gyollai, D. Zou, L. Eriksson, L. Duan, R. Zhang, B. Åkermark, L. Sun, Inorg. Chem. 2009 48, 2717.
35. L. Duan, A. Fischer, Y. Xu, L. Sun, J. Am. Chem. Soc. 2009 131, 10397.
36. A complete account of computational procedures and related references could be found in the Supporting Information. For all calculations, picoline groups are replaced by pyridine groups (py) for purely computational reasons.
37. a) M. H. Baik, R. A. Friesner, J. Phys. Chem. A 2002 106, 7407;
38. b) L. E. Roy, E. Jakubikova, G. Guthrie, E. R. Batista, J. Phys. Chem. A 2009 113, 6745;
39. c) S. Blasco, I. Demachy, Y. Jean, A. Lledós, New J. Chem. 2001 25, 611.
40. H. Reiss, A. Heller, J. Phys. Chem. 1985 89, 4207.
41. a) M. H. V. Huynh, T. J. Meyer, Chem. Rev. 2007 107, 5004;
42. b) T. J. Meyer, M. Hang, V. Huynh, H. H. Thorp, Angew. Chem. 2007 119, 5378;
43. Angew. Chem. Int. Ed. 2007 46, 5284.
44. G. J. Tawa, I. A. Topol, S. K. Burt, R. A. Caldwell, A. A. Rashin, J. Chem. Phys. 1998 109, 4852.
45. M. Lundberg, M. R. A. Blomberg, P. E. M. Siegbahn, Inorg. Chem. 2004 43, 264.
46. Based on the benchmarks by Baik and Friesner (Ref. [23a]), the expected error of the potential reported herein is in the range of 0.26 V-0.38 V. See also reference [23b].
47. The difference between the optimized in-solvent and solid-state structures of 2 is not surprising considering strong influence of packing interactions in the solid-state; a combination of π-π stacking between bipyridine units of L and edge-face CH-π interactions between picolines apparently influences the arrangement of aromatic moieties in the solid state of 2, affording an alignment of Npic-Ru-Npic units; see also the Supporting Information.
48. The in-solvent and gas-phase structures of 2 are quite similar; in the gas-phase structure the O-O and Ru-Ru distances are 2.541 Å and 5.858 Å, respectively.
49. (-) group to solvent.
50. -1. Considering optimized radii in Jaguar for O (1.6 Å), the zero-point of PESs in Figure 4 is set at an O-O distance of 3.0 Å.
51. G. Q. Li, R. Govind, Ind. Eng. Chem. Res. 1994 33, 755.
52. a) L. Pauling, The Nature of the Chemical Bond, Cornell University Press, 1960;
53. b) M. Green, J. W. Linnet, J. Chem. Soc. 1960, 4945;
54. c) P. M. W. Gill, L. Radom, J. Am. Chem. Soc. 1988 110, 4931.