Theoretical evidence favoring true iron(V)-oxo corrole and corrolazine intermediates

Inorganic Chemistry

Volumn 45, Issue 13, 2006, Pages 4910-4913

  Wasbotten, Ingar ^a   Ghosh, Abhik ^a  

^a UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33746545238     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic0602493     Document Type: Article

References (30)

1. Reviews: Groves, J. T. In Cytochrome P450: Structure, Mechanism, and Biochemistry, 3rd ed.; Ortiz de Montellano, P. R., Ed.; Kluwer/Plenum: New York, 2005; pp 1-43.
2. (b) Shaik, S.; de Visser, S. P. In Cytochrome P450: Structure, Mechanism, and Biochemistry, 3rd ed.; Ortiz de Montellano, P. R., Ed.; Kluwer/Plenum: New York, 2005; pp 45-85.
3. (c) Ghosh, A.; Steene, E. J. Biol. Inorg. Chem. 2001, 6, 739-752.
4. Dey, A.; Ghosh, A. J. Am. Chem. Soc. 2002, 124, 3206-3207.
5. (a) Wagner, W.-D.; Nakamoto, K. J. Am. Chem. Soc. 1989, 111, 1590-1598.
6. (c) Aliaga-Alcalde, N.; George, S. D.; Mienert, B.; Bill, E.; Wieghardt, K.; Neese, F. Angew. Chem., Int. Ed. 2005, 44, 2908-2912.
7. Harischandra, D. N.; Zhang, R.; Newcomb, M. J. Am. Chem. Soc. 2005, 127, 13776-13777.
8. All calculations were carried out using the ADF 2004 program system, the PW91 generalized gradient approximation (GGA) for both exchange and correlation, Slater-type TZP basis sets, tight criteria for SCF convergence and geometry optimization, and (unless otherwise mentioned) a spin-unrestricted formalism. For a description of the methods used, see: Velde, G. T.; Bickelhaupt, F. M.; Baerends, E. J.; Guerra, C. F.; Van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 2001.
9. DFT and high-level ab initio studies on the energetics of low-lying spin states of Fe and Mn porphyrins: (a) Ghosh, A.; Vangberg, T.; Gonzalez, E.; Taylor, P. J. Porphyrins Phthalocyanines 2001, 5, 345-356.
10. (b) Ghosh, A.; Persson, B. J.; Taylor, P. R. J. Biol. Inorg. Chem. 2003, 8, 507-511.
11. (c) Ghosh, A.; Taylor, P. R. Curr. Opin. Chem. Biol. 2003, 7, 113-124.
12. (d) Ghosh, A.; Taylor, P. R. J. Chem. Theory Comput. 2005, 1, 597-600.
13. Steene, E.; Dey, A.; Ghosh, A. J. Am. Chem. Soc. 2003, 125, 16300-16309.
14. (a) Ramdhanie, B.; Stern, C. L.; Goldberg, D. P. J. Am. Chem. Soc. 2001, 123, 9447-9448.
15. (b) Mandimutsira, B. S.; Ramdhanie, B.; Todd, R. C.; Wang, H.; Zareba, A. A.; Czernuszewicz, R. S.; Goldberg, D. P. J. Am. Chem. Soc. 2002, 124, 15170-15171 and references therein.
16. (c) Corrolazine calculations: Tangen, E.; Ghosh. A. J. Am. Chem. Soc. 2002, 124, 8117-8121.
17. Key calculations on electron distributions and spin density profiles of high-valence iron-oxo intermediates: (a) Ghosh, A.; Almlöf, J.; Que, L., Jr. J. Phys. Chem. 1994, 98, 5576-5579.
18. (b) Ghosh, A.; Almlöf, J.; Que, L., Jr. Angew. Chem., Int. Ed. 1996, 35, 770-772.
19. (c) Ghosh, A.; Tangen, E.; Gonzalez, E.; Que, L., Jr. Angew. Chem., Int. Ed. 2004, 43, 834-838.
20. (d) Conradie, J.; Swarts, J. C.; Ghosh, A. J. Phys. Chem. B 2004, 108, 452-456.
21. (e) Ghosh, A.; Tangen, E.; Ryeng, H.; Taylor, P. R. Eur. J. Inorg. Chem. 2004, 4555-4560.
22. Key references to noninnocent corroie and related ligands: (a) Ghosh, A.; Wondimagegn, T.; Parusel, A. B. J. J. Am. Chem. Soc. 2000, 122, 5100-5104.
23. (b) Cai, S.; Walker, F. A.; Licoccia, S. Inorg. Chem. 2000, 39, 3466-3478.
24. (c) Steene, E.; Wondimagegn, T.; Ghosh, A. J. Phys. Chem. B 2001, 105, 11406-11413.
25. Addition/correction: J. Phys. Chem. B 2002, 106, 5312-5312.
26. (d) Zakharieva, O.; Schunemann, V.; Gerdan, M.; Licoccia, S.; Cai, S.; Walker, F. A.; Trautwein, A. X. J. Am. Chem. Soc. 2002, 124, 6636-6648.
27. (e) Isocorrole: van Oort, B.; Tangen, E.; Ghosh, A. Eur. J. Inorg. Chem. 2004, 2442-2445.
28. (f) Simkhovich, L.; Gross, Z. Inorg. Chem. 2004, 43, 6136-6138 and references therein.
29. (g) Nardis, S.; Paolesse, R.; Licoccia, S.; Fronczek, F. R.; Vicente, M. G. H.; Shokhireva, T. K.; Cai, S.; Walker, F. A. Inorg. Chem. 2005, 44, 7030-7046.
30. (h) Norcorrole: Ghosh, A.; Wasbotten, I. H.; Davis, W.; Swarts, J. C. Eur. J. Inorg. Chem. 2005, 4479-4485.