Semi-empirical AM1 and PM3 calculations of five- and six-coordinate oxo iron (IV) porphyrin complexes

Journal of Molecular Structure: THEOCHEM

Volumn 728, Issue 1-3, 2005, Pages 49-56

  Katagi, Toshiyuki ^a  

^a SUMITOMO CHEMICAL CO LTD   (Japan)

Author keywords

AM1; Oxoiron (IV) porphyrin complex; PM3

Indexed keywords

EID: 23944464153     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.04.034     Document Type: Article

References (35)

1. D. Mansuy, and P. Battioni K.M. Kadish K.M. Smith P. Guilard Diversity of Reactions Catalyzed by Heme-Thiolate Proteins The Porphyrin Handbook vol. 4 2000 Academic Press New York (chapter 26)
2. B. Meunier, S.P. de Visser, and S. Shaik Chem. Rev. 104 2004 3947
3. Y. Watanabe K.M. Kadish K.M. Smith P. Guilard High-Valent Intermediates The Porphyrin Handbook vol. 4 2000 Academic Press New York (chapter 30)
4. S. Shaik, S.P. de Visser, F. Ogliaro, H. Schwarz, and D. Schröder Curr. Opin. Chem. Biol. 6 2002 556
5. A. Ghosh K.M. Kadish K.M. Smith P. Guilard Quantum Chemical Studies of Molecular Structures and Potential Energy Surfaces of Porphyrins and Hemes The Porphyrin Handbook vol. 7 2000 Academic Press New York (chapter 47)
6. A. Ghosh, J. Almlöf, and L. Que Jr. J. Phys. Chem. 98 1994 5576
7. J. Antony, M. Grodzicki, and X. Trautwein J. Phys. Chem. 101 1997 2692
8. R.J. Deeth J. Am. Chem. Soc. 121 1999 6074
9. M.-S. Liao, and S. Scheiner J. Chem. Phys. 117 2002 205
10. R.-J. Cheng, P.-Y. Chen, T. Lovell, T. Liu, L. Noodleman, and A. Case J. Am. Chem. Soc. 125 2003 6774
11. M.P. Johansson, and D. Sundholm J. Chem. Phys. 120 2004 3229
12. T.L. Poulos K.M. Kadish K.M. Smith P. Guilard Peroxidase and Cytochrome P450 Structures The Porphyrin Handbook vol. 4 2000 Academic Press New York (chapter 32)
13. Y. Watanabe, and T. Ueno Bull. Chem. Soc. Jpn. 76 2003 1309
14. D.L. Harris, and H. Loew J. Am. Chem. Soc. 120 1998 8941
15. D. Dolphin, T.G. Traylor, and L.Y. Xie Acc. Chem. Res. 30 1997 251 259
16. J.T. Groves, K. Shalyaev, and J. Lee K.M. Kadish K.M. Smith P. Guilard Oxometalloporphyrins in Oxidative Catalysis The Porphyrin Handbook vol. 4 2000 (chapter 27)
17. B. Meunier, A. Robert, G. Pratviel, and J. Bernadou K.M. Kadish K.M. Smith P. Guilard Metalloporphyrins in Catalytic Oxidations and Oxidative DNA Cleavage The Porphyrin Handbook vol. 4 2000 (chapter 31)
18. J. Bernadou, and B. Meunier Adv. Synth. Catal. 346 2004 171
19. J.T. Groves, R.C. Haushalter, M. Nakamura, T.E. Nemo, and J. Evans J. Am. Chem. Soc. 103 1981 2884
20. I.D. Cunningham, T.N. Danks, K.T.A. O'Connell, and P.W. Scott J. Chem. Soc., Perkin Trans. 2 1999 2133
21. W. Nam, M.H. Lim, and Y. Oh Inorg. Chem. 39 2000 5572
22. W. Nam, M.H. Lim, S.K. Moon, and C. Kim J. Am. Chem. Soc. 122 2000 10805
23. J. Terner, A. Gold, R. Weiss, D. Mandon, and A.X. Trautwein J. Porphyrins Phthalocyanins 5 2001 357
24. D. Mandon, R. Weiss, J.A. Gold, J. Terner, E. Bill, and X. Trautwein Inorg. Chem. 31 1992 4404
25. M.E. Zandler, and F. D'Souza J. Mol. Struct. (Theochem) 401 1997 301
26. Q. Lü, R. Yu, and G. Shen J. Mol. Catal. A: Chem. 198 2003 9
27. M. Punnagai, S. Joseph, and N. Sastry J. Chem. Sci. 116 2004 271
28. D.P. Piet, D. Danovich, H. Zuilhof, and J.R. Sudhölter J. Chem. Soc., Perkin Trans. 2 1999 1653
29. J.J.P. Stewart, Fujitsu Limited, Tokyo, Japan (2001).
30. R. Scheidt, and G. Finnegan Acta Crystallogr. C45 1989 1214
31. H.B. Gray Inorg. Chem. 34 1995 4896
32. B. Song, D.C. Swenson, and M. Goff Acta Crystallogr. C54 1998 9800058
33. Y. Kim, W. Nam, M.H. Lim, S.W. Jin, A.J. Lough, and S.-J. Kim Acta Crystallogr. C57 2001 556
34. H. Fujii J. Am. Chem. Soc. 115 1993 4641
35. W. Nam, M.H. Lim, S.-Y. Oh, J.H. Lee, H.J. Lee, S.K. Woo, C. Kim, and W. Shin Angew. Chem. Int. Ed. 39 2000 3646