Computer-generated high-valent iron-oxo and manganese-oxo species with polyoxometalate ligands: How do they compare with the iron-oxo active species of heme enzymes?

Angewandte Chemie - International Edition

Volumn 43, Issue 42, 2004, Pages 5661-5665

  De Visser, Samüel P ^b   Kumar, Devesh ^b   Neumann, Ronny ^a   Shaik, Sason ^b  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^b HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

Cytochrome P450; Density functional calculations; Metalloporphyrins; Oxidation; Polyoxometalates

Indexed keywords

CATALYSTS; ENZYMES; OXIDATION;

ENZYME CYTOCHROMES; LACUNARY LIGANDS;

ORGANIC POLYMERS;

CYTOCHROME P450; HEME; IRON DERIVATIVE; LIGAND; MANGANESE DERIVATIVE; METAL DERIVATIVE; OXYGEN DERIVATIVE;

ARTICLE; CHEMICAL BOND; COMPUTER; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; IONIZATION; NEUTRON DIFFRACTION; OXIDATION;

ALGORITHMS; BINDING SITES; CATALYSIS; CYTOCHROME P-450 ENZYME SYSTEM; ELECTRON SPIN RESONANCE SPECTROSCOPY; FERROUS COMPOUNDS; HEME OXYGENASE (DECYCLIZING); IRON; ISOTOPE LABELING; LIGANDS; MANGANESE; METALLOPORPHYRINS; MOLECULAR STRUCTURE; OXIDATION-REDUCTION; OXIDES; OXYGEN;

EID: 8444244518     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200453867     Document Type: Article

References (24)

1. Biomimetic Oxidations Catalyzed by Transition Metal Complexes (Ed.: B. Meunier), Imperial College Press, London, 1999.
2. a) B. Meunier, J. Bernadou, Struct. Bonding (Berlin) 2000, 97, 1-35;
3. b) Y. Watanabe in The Porphyrin Handbook, Vol. 4 (Eds.: K. M. Kadish, K. M. Smith, R. Guilard), Academic Press, San Diego, 2000, pp. 97-117;
4. c) J. T. Groves, K. Shalyaev, J. Lee in The Porphyrin Handbook, Vol. 4 (Eds.: K. M. Kadish, K. M. Smith, R. Guilard), Academic Press, San Diego, 2000, pp. 17-40.
5. a) I. V. Kozhevnikov, Chem. Rev. 1998, 98, 171-198;
6. b) N. Mizuno, M. Misono, Chem. Rev. 1998, 98, 199-217;
7. c) R. Neumann, Prog. Inorg. Chem. 1998, 47, 317-370;
8. d) C. L. Hill, C. M. Prosser-McCartha, Coord. Chem. Rev. 1995, 43, 407-455.
9. a) C. L. Hill, R. B. Brown, Jr., J. Am. Chem. Soc. 1986, 108, 536-538;
10. b) D. Mansuy, J.-F. Bartoli, P. Battioni, D. K. Lyon, R. G. Finke, J. Am. Chem. Soc. 1991, 113, 7222-7226.
11. D. L. Harris, Curr. Opin. Chem. Biol. 2001, 5, 724-735.
12. a) J. M. Maestre, X. López, C. Bo, J.-M. Poblet, N. Casañ-Pastor, J. Am. Chem. Soc. 2001, 123, 3749-3758;
13. b) S. Ganapathy, M. Fournier, J. F. Paul, L. Delevoye, M. Guelton, J. P. Amoureux, J. Am. Chem. Soc. 2002, 124, 7821-7828;
14. c) N. Suaud, A. Gaita-Ariño, J. M. Clemente-Juan, J. Sánchez-Marín, E. Coronado, J. Am. Chem. Soc. 2002, 124, 15134-15140;
15. d) J. M. Poblet, X. López, C. Bo, Chem. Soc. Rev. 2003, 32, 297-308;
16. e) see, however, A. J. Bridgeman, Chem. Eur. J. 2004, 10, 2935-2941.
17. F. Ogliaro, S. P. de Visser, J. T. Groves, S. Shaik, Angew. Chem. Int. Ed. 2001, 40, 2874-2878.
18. Gaussian 98 (Revision A.7), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S. Replogle, J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1998.
19. A. Bassan, M. R. A. Blomberg, P. E. M. Siegbahn, L. Que, Jr, J. Am. Chem. Soc. 2002, 124, 11056-11063.
20. a) R. S. Czernuszewicz, Y. O. Su, M. K. Stern, K. A. Macor, D. Kim, J. T. Groves, T. G. Spiro, J. Am. Chem. Soc. 1988, 110, 4158-4165;
21. b) J. T. Groves, J. Lee, S. S. Marla, J. Am. Chem. Soc. 1997, 119, 6269-6273;
22. VO] in: N. Jin, J. T. Groves, J. Am. Chem. Soc. 1999, 121, 2923-2924.
23. S. P. de Visser, F. Ogliaro, Z. Gross, S. Shaik, Chem. Eur. J. 2001, 7, 4954-4960.
24. J. T. Groves, M. K. Stern, J. Am. Chem. Soc. 1987, 109, 3812-3814.