Spectroscopic and computational studies of an end-on bound superoxo-Cu(II) complex: Geometric and electronic factors that determine the ground state

Inorganic Chemistry

Volumn 49, Issue 20, 2010, Pages 9450-9459

  Woertink, Julia S ^a   Tian, Li ^a   Maiti, Debabrata ^b   Lucas, Heather R ^b   Himes, Richard A ^b   Karlin, Kenneth D ^b,c   Neese, Frank ^d   Würtele, Christian ^e   Holthausen, Max C ^f   Bill, Eckhard ^g   Sundermeyer, Jörg ^h   Schindler, Siegfried ^e   Solomon, Edward I ^a  

^a STANFORD UNIVERSITY   (United States)

^b JOHNS HOPKINS UNIVERSITY   (United States)

^c Ewha Womans University   (South Korea)

^d UNIVERSITY OF BONN   (Germany)

^e JUSTUS LIEBIG UNIVERSITY   (Germany)

^f GOETHE UNIVERSITY   (Germany)

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

^h PHILIPPS UNIVERSITY MARBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COPPER; LIGAND; ORGANOMETALLIC COMPOUND;

ABSORPTION; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRON; ELECTRON TRANSPORT; MAGNETISM; QUANTUM THEORY; SPECTROSCOPY;

ABSORPTION; COPPER; ELECTRON TRANSPORT; ELECTRONS; LIGANDS; MAGNETICS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY; SPECTRUM ANALYSIS;

EID: 78549295249     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic101138u     Document Type: Article

References (50)

1. Holm, R. H.; Kennepohl, P.; Solomon, E. I. Chem. Rev. 1996, 96, 2239-2314.
2. Solomon, E. I.; Chen, P.; Metz, M.; Lee, S.-K.; Palmer, A. E. Angew. Chem., Int. Ed. 2001, 40, 4570-4590.
3. Solomon, E. I.; Tuczek, F.; Root, D. E.; Brown, C. A. Chem. Rev. 1994, 94, 827-856.
4. Klinman, J. P. Chem. Rev. 1996, 96(7), 2541-2562.
5. Francisco, W. A.; Blackburn, N. J.; Klinman, J. P. Biochemistry 2003, 42, 1813-1819.
6. Klinman, J. P. J. Biol. Chem. 2006, 281(6), 3013-3016.
7. Bell, J.; Meskini, R. E.; D'Amato, D.; Mains, R. E.; Eipper, B. A. Biochemistry 2003, 42, 7133-7142.
8. Prigge, S. T.; Eipper, B. A.; Mains, R. E.; Amzel, L. M. Science 2004, 304(5672), 864-867.
9. Würtele, C.; Gaoutchenova, E.; Harms, K.; Holthausen, M. C.; Sundermeyer, J.; Schindler, S. Angew. Chem., Int. Ed. 2006, 45(23), 3867-3869.
10. Tian, G.; Berry, J. A.; Klinman, J. P. Biochemistry 1994, 33, 226-234.
11. Gherman, B. F.; Tolman, W. B.; Cramer, C. J. J. Comput. Chem. 2006, 27(16), 1950-1961.
12. Evans, J. P.; Ahn, K.; Klinman, J. P. Biol. Chem. 2003, 278(50), 49691-49698.
13. Chen, P.; Solomon, E. I. J. Am. Chem. Soc. 2004, 126(15), 4991-5000.
14. de la Lande, A.; Parisel, O.; Gerard, H.; Moliner, V.; Reinaud, O. Chem.-Eur. J. 2008, 14(21), 6465-6473.
15. de la Lande, A.; Gerard, H.; Moliner, V.; Izzet, G.; Reinaud, O.; Parisel, O. J. Biol. Inorg. Chem. 2006, 11(5), 593-608.
16. Kamachi, T.; Kihara, N.; Shiota, Y.; Yoshizawa, K. Inorg. Chem. 2005, 44(12), 4226-4236.
17. Crespo, A.; Marti, M. A.; Roitberg, A. E.; Amzel, L. M.; Estrin, D. A. J. Am. Chem. Soc. 2006, 128(39), 12817-12828.
18. Bauman, A. T.; Yukl, E. T.; Alkevich, K.; McCormack, A. L.; Blackburn, N. J. J. Biol. Chem. 2006, 281(7), 4190-4198.
19. Chen, P.; Solomon, E. I. Proc. Natl. Acad. Sci. U. S. A. 2004, 101(36), 13105-13110.
20. Chen, P.; Root, D. E.; Campochiaro, C.; Fujisawa, K.; Solomon, E. I. J. Am. Chem. Soc. 2003, 125, 466-474.
21. Weitzer, M.; Schindler, S.; Brehm, G.; Schneider, S.; Hormann, E.; Jung, B.; Kaderli, S.; Zuberbuhler, A. D. Inorg. Chem. 2003, 42(6), 1800-1806.
22. Komiyama, K.; Furutachi, H.; Nagatomo, S.; Hashimoto, A.; Hayashi, H.; Fujinami, S.; Suzuki, M.; Kitagawa, T. Bull. Chem. Soc. Jpn. 2004, 77(1), 59-72.
23. Schatz, M.; Raab, V.; Foxon, S. P.; Brehm, G.; Schneider, S.; Reiher, M.; Holthausen, M. C.; Sundermeyer, J.; Schindler, S. Angew. Chem., Int. Ed. 2004, 43(33), 4360-4363.
24. Maiti, D.; Fry, H. C.; Woertink, J. S.; Vance, M. A.; Solomon, E. I.; Karlin, K. D. J. Am. Chem. Soc. 2007, 129(2), 264-265.
25. Kunishita, A.; Kubo, M.; Sugimoto, H.; Ogura, T.; Sato, K.; Takui, T.; Itoh, S. J. Am. Chem. Soc. 2009, 131(8), 2788-2789.
26. Lanci, M. P.; Smirnov, V. V.; Cramer, C. J.; Gauchenova, E. V.; Sundermeyer, J.; Roth, J. P. J. Am. Chem. Soc. 2007, 129(47), 14697-14709.
27. Raab, V.; Kipke, J.; Burghaus, O.; Sundermeyer, J. Inorg. Chem. 2001, 40(27), 6964-6971.
28. VIBRATZ,, V2.2; Shape Software: Kingsport, TN, 2010; http://www. shapesoftware.com/.
29. Dowty, E. Phys. Chem. Miner. 1987, 14, 67-79.
30. Frisch, M. J. et al. Gaussian 03, Revision C.02; Gaussian, Inc.: Wallingford, CT, 2003.
31. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652 (B3LYP).
32. Becke, A. D. Phys. Rev. A 1988, 38(6), 3098-3100.
33. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824.
34. Rassolov, V.; Pople, J. A.; Ratner, M.; Redfern, P. C.; Curtiss, L. A. J. Comput. Chem. 2001, 22(9), 976-984.
35. Dennington, R., II.; Keith, T.; Millam, J.; Eppinnett, K.; Hovell, W. L.; Gilliland, R. GaussView, Version 3.09; Semichem, Inc.: Shawnee Mission, KS, 2003.
36. Tenderholt, A. L. QMForge, Version 2.1; Stanford University: Stanford, CA, 2007.
37. Gorelsky, S. I. SWizard Program; University of Ottawa: Ottawa, Canada, 2010; http://www.sg-chem.net/.
38. Piepho, S. B.; Schatz, P. N. Group Theory in Spectroscopy with Application to Magnetic Circular Dichroism; John Wiley & Sons, Inc.: New York, 1983.
39. Solomon, E. I.; Hanson, M. A. Bioinorganic Spectroscopy. In Inorganic Electronic Structure and Spectroscopy; Solomon, E. I., Lever, A. B. P., Eds.; John Wiley & Sons, Inc.: New York, 1999; Vol. 2, pp 1-130.
40. Solomon, E. I.; Pavel, E. G.; Loeb, K. E.; Campochiaro, C. Coord. Chem. Rev. 1995, 144, 369-460.
41. Neese, F.; Solomon, E. I. Inorg. Chem. 1999, 38(8), 1847-1865.
42. Pate, J. E.; Cruse, R. W.; Karlin, K. D.; Solomon, E. I. J. Am. Chem. Soc. 1987, 109(9), 2624-2630.
43. Nakamoto, K. Infrared and Raman Spectra of Inorganic and Coordination Compounds; Part A: Theory and Applications in Inorganic Chemistry, 5th ed.; John Wiley & Sons, Inc.: New York, 1997.
44. Warshel, A. Annu. Rev. Biophys. Bioeng. 1977, 6, 273-300.
45. Solomon, E. I. Comments Inorg. Chem. 1984, 3, 227.
46. Huang, K. Proc. R. Soc. A 1951, 208(1094), 352-365.
47. Three different functionals were evaluated (BP86, B3LYP, and BP38). All three give qualitatively the same results (Supporting Information, Figure S4). The results of the B3LYP calculations are presented in the text.
48. BS).
49. +. In correlation to excited states, electronic relaxation will shift the charge transfer transitions to higher energy relative to the d to d transitions because of differences in electron repulsion, as is experimentally observed.
50. Yamaguchi, K.; Jensen, F.; Dorigo, A.; Houk, K. N. Chem. Phys. Lett. 1988, 149, 537-542.