Sulfur K-edge X-ray absorption spectroscopy as a probe of ligand-metal bond covalency: Metal vs ligand oxidation in copper and nickel dithiolene complexes

Journal of the American Chemical Society

Volumn 129, Issue 8, 2007, Pages 2316-2326

  Sarangi, Ritimukta ^a   George, Serena DeBeer ^b   Rudd, Deanne Jackson ^a   Szilagyi, Robert K ^a,e   Ribas, Xavi ^c   Rovira, Concepció ^c,f   Almeida, Manuel ^d   Hodgson, Keith O ^a,b   Hedman, Britt ^b   Solomon, Edward I ^a,b  

^a STANFORD UNIVERSITY   (United States)

^b SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^c UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^d INSTITUTO TECNOLÓGICO E NUCLEAR   (Portugal)

^e MONTANA STATE UNIVERSITY   (United States)

^f UNIVERSITY OF GIRONA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

MALEONITRILEDITHIOLATE (MNT); MOLECULAR ORBITAL; TRANSITION ENERGY; X-RAY ABSORPTION SPECTROSCOPY;

COMPLEXATION; COPPER; DENSITY FUNCTIONAL THEORY; MOLECULAR STRUCTURE; NICKEL COMPOUNDS; OXIDATION; PARAMAGNETIC RESONANCE;

ABSORPTION SPECTROSCOPY;

COPPER COMPLEX; DITHIOL DERIVATIVE; DITHIOLENE DERIVATIVE; LIGAND; MALEONITRILEDITHIOLATE; NICKEL COMPLEX; SULFUR; TETRABUTYLAMMONIUM; UNCLASSIFIED DRUG;

ABSORPTION SPECTROSCOPY; ARTICLE; COMPLEX FORMATION; ELECTRON TRANSPORT; LIGAND BINDING; LIGAND K EDGE X RAY ABSORPTION SPECTROSCOPY; METAL BINDING; MOLECULAR DYNAMICS; OXIDATION KINETICS; SURFACE CHARGE;

COPPER; LIGANDS; MODELS, CHEMICAL; NICKEL; ORGANOMETALLIC COMPOUNDS; OXIDATION-REDUCTION; QUANTUM THEORY; SENSITIVITY AND SPECIFICITY; SPECTRUM ANALYSIS; SULFHYDRYL COMPOUNDS; SULFUR; VIBRATION; X-RAYS;

EID: 33847613809     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0665949     Document Type: Article

References (72)

1. Shadle, S. E.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. J. Am. Chem. Soc. 1995, 117, 2259-2272.
2. Glaser, T.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. Acc. Chem. Res. 2000, 33, 859-868.
3. Williams, K. R.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. Inorg. Chim. Acta 1997, 263, 315-321.
4. Hedman, B.; Hodgson, K. O.; Solomon, E. I. J. Am. Chem. Soc. 1990, 112, 1643-1645.
5. DeBeer George, S.; Metz, M.; Szilagyi, R. K.; Wang, H. X.; Cramer, S. P.; Lu, Y.; Tolman, W. B.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. J. Am. Chem. Soc. 2001, 123, 5757-5767.
6. Solomon, E. I.; Hedman, B.; Hodgson, K. O.; Dey, A.; Szilagyi, R. K. Coord. Chem. Rev. 2005, 249, 97-129.
7. Solomon, E. I.; Szilagyi, R. K.; DeBeer George, S.; Basumallick, L. Chem. Rev. 2004, 104, 419-458.
8. Rose, K.; Shadle, S. E.; Glaser, T.; de Vries, S.; Cherepanov, A.; Canters, G. W.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. J. Am. Chem. Soc. 1999, 121, 2353-2363.
9. Shadle, S. E.; Penner-Hahn, J. E.; Schugar, H. J.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. J. Am. Chem. Soc. 1993, 115, 767-776.
10. Kirmse, R.; Stach, J.; Dietzsch, W.; Hoyer, E. Inorg. Chim. Acta 1978, 26, L53-L55.
11. Stach, J.; Kirmse, R.; Dietzsch, W.; Olk, R. M.; Hoyer, E. Inorg. Chem. 1984, 23, 4779-4780.
12. Snaathorst, D.; Doesburg, H. M.; Perenboom, J. A. A. J.; Keijzers, C. P. Inorg. Chem. 1981, 20, 2526-2532.
13. Plumlee, K. W.; Hoffman, B. M.; Ibers, J. A.; Soos, Z. G. J. Chem. Phys. 1975, 63, 1926-1942.
14. Maki, A. H.; Davison, A.; Edelstein, N.; Holm, R. H. J. Am. Chem. Soc. 1964, 86, 4580-4587.
15. McCleverty, J. A. Prog. Inorg. Chem. 1968, 10, 49-221.
16. Eisenberg, R. Prog. Inorg. Chem. 1970, 12, 295-369.
17. Olk, R. M.; Olk, B.; Dietzsch, W.; Kirmse, R.; Hoyer, E. Coord. Chem. Rev. 1992, 117, 99-131.
18. Robertson, N.; Cronin, L. Coord. Chem. Rev. 2002, 227, 93-127.
19. White, L. K.; Belford, R. L. J. Am. Chem. Soc. 1976, 98, 4428-438.
20. Schrauzer, G. N.; Mayweg, V. P. J. Am. Chem. Soc. 1965, 87, 1483-1489.
21. Balch, A. L.; Holm, R. H. J. Am. Chem. Soc. 1966, 88, 5201-5209.
22. Shupack, S. I.; Williams, R.; Gray, H. B.; Billig, E.; Clark, R. J. H. J. Am. Chem. Soc. 1964, 86, 4594-4602.
23. Stiefel, E. I.; Waters, J. H.; Billig, E.; Gray, H. B. J. Am. Chem. Soc. 1965, 87, 3016-3017.
24. Herebian, D.; Wieghardt, K. E.; Neese, F. J. Am. Chem. Soc. 2003, 125, 10997-11005.
25. Szilagyi, R. K.; Lim, B. S.; Glaser, T.; Holm, R. H.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. J. Am. Chem. Soc. 2003, 125, 9158-9169.
26. Davison, A.; Holm, R. H.; Edelstein, N.; Maki, A. H. Inorg. Chem. 1963, 2, 1227-1232.
27. Billig, E.; Waters, J. H.; Gray, H. B.; Bernal, I.; Williams, R. Inorg. Chem. 1964, 3, 663-666.
28. DuBois, J. L.; Mukherjee, P.; Stack, T. D. P.; Hedman, B.; Solomon, E. I.; Hodgson, K. O. J. Am. Chem. Soc. 2000, 122, 5775-5787.
29. Ellis, P. J.; Freeman, H. C. J. Synchrotron Radiat. 1995, 2, 190-195.
30. Mustre de Leon, J.; Rehr, J. J.; Zabinsky, S. I.; Albers, R. C. Phys. Rev. B 1991, 44, 4146-4156.
31. Rehr, J. J.; Mustre de Leon, J.; Zabinsky, S. I.; Albers, R. C. J. Am. Chem. Soc. 1991, 113, 5135-5140.
32. George, G. N. EXAFSPAK & EDG_FIT; Stanford Synchrotron Radiation Laboratory, Stanford Linear Accelerator Center, Stanford University: Stanford, CA, 2000.
33. Wasinger, E. C.; de Groot, F. M. F.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. J. Am. Chem. Soc. 2003, 125, 12894-12906.
34. Hedman, B.; Frank, P.; Gheller, S. F.; Roe, A. L.; Newton, W. E.; Hodgson, K. O. J. Am. Chem. Soc. 1988, 110, 3798-3805.
35. Gorelsky, S. I.; Basumallick, L.; Vura-Weis, J.; Sarangi, R.; Hodgson, K. O.; Hedman, B.; Fujisawa, K.; Solomon, E. I. Inorg. Chem. 2005, 44, 4947-4960.
36. Frisch, M J.; et al. Gaussian 03, revision C.02; Gaussian, Inc.: Greenwich, CT, 2004.
37. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
38. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
39. Perdew, J. P.; Burke, K.; Wang, Y. Phys. Rev. B 1998, 57, 14999.
40. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824.
41. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211.
42. Curtiss, L. A.; McGrath, M. P.; Blaudeau, J. P.; Davis, N. E.; Binning, R. C.; Radom, L. J. Chem. Phys. 1995, 103, 6104-6113.
43. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654.
44. McGrath, M. P.; Radom, L. J. Chem. Phys. 1991, 94, 511-516.
45. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213-222.
46. Francl, M. M.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3645-3665.
47. Rassolov, V. A.; Pople, J. A.; Ratner, M. A.; Windus, T. L. J. Chem. Phys. 1998, 109, 1223-1229.
48. Carpenter, J. E.; Weinhold, F. THEOCHEM 1988, 169, 41-62.
49. Foster, J. P.; Weinhold, F. J. Am. Chem. Soc. 1980, 102, 7211-7218.
50. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899-926.
51. Schaftenaar, G.; Noordik, J. H. J. Comput.-Aided Mol. Des. 2000, 14, 123-134.
52. Tenderholt, A. PyMOlyze; Stanford University: Stanford, CA, 2005.
53. Neese, F. ORCA-An Ab-initio DFT and Semiempirical Electronic Structure Package, November Version 2.4, Revision 16; Max-Planck Institut für Bioanorganische Chemie: Mülheim, Germany, 2004.
54. Neese, F.; Olbrich, G. Chem. Phys. Lett. 2002, 362, 170-178.
55. Shulman, R. G.; Yafet, Y.; Eisenberger, P.; Blumberg, W. E. Proc. Natl. Acad. Sci. U.S.A. 1976, 73, 1384-1388.
56. DuBois, J. L.; Mukherjee, P.; Collier, A. M.; Mayer, J. M.; Solomon, E. I.; Hedman, B.; Stack, T. D. P.; Hodgson, K. O. J. Am. Chem. Soc. 1997, 119, 8578-8579.
57. George, S. J.; Lowery, M. D.; Solomon, E. I.; Cramer, S. P. J. Am. Chem. Soc. 1993, 115, 2968-2969.
58. Coster, D.; Kronig, R. D. L. Physica 1935, 2, 13-24.
59. Solomon, E. I. Comments Inorg. Chem. 1984, 3, 227-320.
60. Shadle, S. E.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. Inorg. Chem. 1994, 33, 4235-4244.
61. Forrester, J. D.; Zalkin, A.; Templeton, D. H. Inorg. Chem. 1964, 3, 1507-1515.
62. β-LUMO of 2ox is 1.2 eV higher in energy than that of 1ox. These results are also in good agreement with the experimental shifts observed in the S K-pre-edge transition energies.
63. Reijerse, E. J.; Thiers, A. H.; Kanters, R.; Gribnau, M. C. M.; Keijzers, C. P. Inorg. Chem. 1987, 26, 2764-2769.
64. Neese, F.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. Inorg. Chem. 1999, 38, 4854-4860.
65. Ray, K.; DeBeer George, S.; Solomon, E. I.; Wieghardt, K.; Neese, F. Chem. Eur. J., in press.
66. Huyett, J. E.; Choudhury, S. B.; Eichhorn, D. M.; Bryngelson, P. A.; Maroney, M. J.; Hoffman, B. M. Inorg. Chem. 1998, 37, 1361-1367.
67. Sarangi, R.; Aboelella, N.; Fujisawa, K.; Tolman, W. B.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. J. Am. Chem. Soc. 2006, 128, 8286-8296.
68. Randall, D. W.; DeBeer George, S.; Holland, P. L.; Hedman, B.; Hodgson, K. O.; Tolman, W. B.; Solomon, E. I. J. Am. Chem. Soc. 2000, 122, 11632-11648.
69. Christ, B. V. Handbook of Monochromatic XPS Spectra: John Wiley & Sons: New York, 2000.
70. Bianconi, A.; Castellano, A. C.; Desantis, M.; Delogu, P.; Gargano, A.; Giorgi, R. Solid State Commun. 1987, 63, 1135-1139.
71. Sacher, E.; Klemberg-Sapieha, J. E.; Cambron, A.; Okoniewski, A.; Yelon, A. J. Electron Spectrose. Relat. Phenom. 1989, 48, C7-C12.
72. Mizokawa, T.; Namatame, H.; Fujimori, A.; Akeyama, K.; Kondoh, H.; Kuroda, H.; Kosugi, N. Phys. Rev. Lett. 1991, 67, 1638-1641.