Insights into the spin-forbidden reaction between L2Pd 0 and molecular oxygen

Journal of the American Chemical Society

Volumn 126, Issue 50, 2004, Pages 16302-16303

  Landis, Clark R ^a   Morales, Christine M ^a   Stahl, Shannon S ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

OXYGEN; PALLADIUM COMPLEX;

ARTICLE; CATALYSIS; CATALYST; DENSITY FUNCTIONAL THEORY; MOLECULAR INTERACTION; OXIDATION; THERMODYNAMICS;

EID: 11444250482     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja044674b     Document Type: Article

References (23)

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2. Stahl, S. S.; Thorman, J. L.; Nelson, R. C.; Kozee, M. A. J. Am. Chem. Soc. 2001, 123, 7188-7189.
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4. 0 oxygenation, see: (a) Wilke, G.; Schott, H.; Heimbach, P. Angew. Chem., Int. Ed. 1967, 6, 92-93. (b) Yoshida, T.; Otsuka, S. J. Am. Chem. Soc. 1977, 99, 2134-2140. (c) Yoshida, T.; Tatsumi, K.; Matsumoto, M.; Nakatsu, K.; Nakamura, A.; Fueno, T.; Otsuka, S. Nouv. J. Chim. 1979, 3, 761-774. (d) Konnick, M. M.; Guzei, I. A.; Stahl, S. S. J. Am. Chem. Soc. 2004, 126, 10212-10213.
5. 0 oxygenation, see: (a) Wilke, G.; Schott, H.; Heimbach, P. Angew. Chem., Int. Ed. 1967, 6, 92-93. (b) Yoshida, T.; Otsuka, S. J. Am. Chem. Soc. 1977, 99, 2134-2140. (c) Yoshida, T.; Tatsumi, K.; Matsumoto, M.; Nakatsu, K.; Nakamura, A.; Fueno, T.; Otsuka, S. Nouv. J. Chim. 1979, 3, 761-774. (d) Konnick, M. M.; Guzei, I. A.; Stahl, S. S. J. Am. Chem. Soc. 2004, 126, 10212-10213.
6. 0 oxygenation, see: (a) Wilke, G.; Schott, H.; Heimbach, P. Angew. Chem., Int. Ed. 1967, 6, 92-93. (b) Yoshida, T.; Otsuka, S. J. Am. Chem. Soc. 1977, 99, 2134-2140. (c) Yoshida, T.; Tatsumi, K.; Matsumoto, M.; Nakatsu, K.; Nakamura, A.; Fueno, T.; Otsuka, S. Nouv. J. Chim. 1979, 3, 761-774. (d) Konnick, M. M.; Guzei, I. A.; Stahl, S. S. J. Am. Chem. Soc. 2004, 126, 10212-10213.
7. For a recent discussion of open-shell organotransition metals reacting with closed-shell substrates to form closed-shell metal complexes, see: Carreón-Macedo, J.-L.; Harvey, J. N. J. Am. Chem. Soc. 2004, 126, 5789-5797.
8. For representative examples, see: (a) Nishimura, T.; Onoue, T.; Ohe, K.; Uemura, S. J. Org. Chem. 1999, 64, 6750-6755. (b) ten Brink, G.-J.; Arends, I. W. C. E.; Sheldon, R. A. Science 2000, 287, 1636-1639. (c) Jensen, D. R.; Pugsley, J. S.; Sigman, M. S. J. Am. Chem. Soc. 2001, 123, 7475-7476. (d) Ferreira, E. M.; Stoltz, B. M. J. Am. Chem. Soc. 2001, 123, 7725-7726.
9. For representative examples, see: (a) Nishimura, T.; Onoue, T.; Ohe, K.; Uemura, S. J. Org. Chem. 1999, 64, 6750-6755. (b) ten Brink, G.-J.; Arends, I. W. C. E.; Sheldon, R. A. Science 2000, 287, 1636-1639. (c) Jensen, D. R.; Pugsley, J. S.; Sigman, M. S. J. Am. Chem. Soc. 2001, 123, 7475-7476. (d) Ferreira, E. M.; Stoltz, B. M. J. Am. Chem. Soc. 2001, 123, 7725-7726.
10. For representative examples, see: (a) Nishimura, T.; Onoue, T.; Ohe, K.; Uemura, S. J. Org. Chem. 1999, 64, 6750-6755. (b) ten Brink, G.-J.; Arends, I. W. C. E.; Sheldon, R. A. Science 2000, 287, 1636-1639. (c) Jensen, D. R.; Pugsley, J. S.; Sigman, M. S. J. Am. Chem. Soc. 2001, 123, 7475-7476. (d) Ferreira, E. M.; Stoltz, B. M. J. Am. Chem. Soc. 2001, 123, 7725-7726.
11. For representative examples, see: (a) Nishimura, T.; Onoue, T.; Ohe, K.; Uemura, S. J. Org. Chem. 1999, 64, 6750-6755. (b) ten Brink, G.-J.; Arends, I. W. C. E.; Sheldon, R. A. Science 2000, 287, 1636-1639. (c) Jensen, D. R.; Pugsley, J. S.; Sigman, M. S. J. Am. Chem. Soc. 2001, 123, 7475-7476. (d) Ferreira, E. M.; Stoltz, B. M. J. Am. Chem. Soc. 2001, 123, 7725-7726.
12. ++ basis sets for all other elements, and the PCM solvent model. All computed energies were corrected for spin contamination artifacts, and computations using the BP86 functional gave similar results (see Supporting Information for further details).
13. 2. In the calculations, solvent was incorporated using the PCM solvent model.
14. O2 (1)
15. 2 bonding in hemoglobin. Goddard, W. A.; Olafson, B. D. Proc. Natl. Acad. Sci. U.S.A. 1975, 72, 2335-2339.
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18. -1 by INDO-CI computations (see Supporting Information).
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20. For example, see: Simándi, L. I. Catalytic Activation of Dioxygen by Metal Complexes; Kluwer: Dordrecht, The Netherlands, 1992; Chapter 1, p 8.
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23. For example, see: Bäckvall, J.-E.; Hopkins, R. B.; Grennberg, H.; Mader, M. M.; Awasthi, A. K. J. Am. Chem. Soc. 1990, 112, 5160-5166.