DFT and the electromerism in complexes of iron with diatomic ligands

Journal of Inorganic Biochemistry

Volumn 100, Issue 1, 2006, Pages 161-166

  Silaghi Dumitrescu, Radu ^a,b   Silaghi Dumitrescu, Ioan ^b  

^a UNIVERSITY OF ESSEX   (United Kingdom)

^b BABE BOLYAI UNIVERSITY   (Romania)

Author keywords

DFT; Dioxygen; Heme; Iron; Nitric oxide

Indexed keywords

IRON; LIGAND; METAL; NITROGEN; OXYGEN; PEROXIDE; SUPEROXIDE;

ARTICLE; CALIBRATION; CHEMICAL BOND; CHEMICAL MODEL; CHEMICAL PARAMETERS; DENSITY FUNCTIONAL THEORY; DIATOM; ELECTRONICS; RELIABILITY;

BACILLARIOPHYTA;

EID: 29344474262     PISSN: 01620134     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jinorgbio.2005.10.011     Document Type: Article

References (54)

1. K.P. Jensen, B.O. Roos, and U. Ryde J. Inorg. Biochem. 99 2005 45 54 (Erratum on p. 978)
2. D.M. Kurtz Jr. Essays Biochem. 1999 55 80
3. W.A. Goddard 3rd, and B.D. Olafsson Ann. NY Acad. Sci. 367 1981 419 433
4. B.D. Olafsson, and W.A.R. Goddard Proc. Natl. Acad. Sci. USA 74 1977 1315 1319
5. S. Yamamoto, and H. Kashiwagi Chem. Phys. Lett. 205 1993 306 312
6. L. Pauling Proc. Natl. Acad. Sci. USA 74 1977 2612 2613
7. C. Rovira, K. Kunc, J. Hutter, P. Ballone, and M. Parrinello J. Phys. Chem. 101 1997 8914 8925
8. C. Rovira, K. Kunc, J. Hutter, P. Ballone, and M. Parrinello Int. J. Quantum Chem. 69 1998 31 35
9. C. Rovira, and M. Parrinello Int. J. Quantum Chem. 70 1998 387 394
10. C. Rovira, and M. Parrinello Int. J. Quantum Chem. 80 2000 1172 1180
11. R. Silaghi-Dumitrescu, and I. Silaghi-Dumitrescu Rev. Roum. Chim. 3-4 2004 257 268
12. J.H. Rodriguez, Y.M. Xia, and P.G. Debrunner J. Am. Chem. Soc. 121 1999 7846 7863
13. C.A. Brown, M.A. Pavlovski, T.E. Westre, Y. Zhang, B. Hedman, K.O. Hodgson, and E.I. Solomon J. Am. Chem. Soc. 117 1995 715 732
14. C. Hauser, T. Glasser, E. Bill, T. Weyhermuller, and K. Wieghardt J. Am. Chem. Soc. 122 2000 4352 4365
15. R. Silaghi-Dumitrescu Chemtracts - Inorg. Chem. 16 2003 468 473
16. Y. Zhang, and E. Oldfield J. Am. Chem. Soc. 126 2004 9494 9495
17. R. Silaghi-Dumitrescu, E.D. Coulter, A. Das, L.G. Ljungdahl, G.N. Jameson, B.H. Huynh, and D.M.J. Kurtz Biochemistry 42 2003 2806 2815
18. R. Silaghi-Dumitrescu, D.M. Kurtz Jr., L.G. Ljungdahl, and W.N. Lanzilotta Biochemistry 44 2005 6492 6501
19. G.R. Wyllie, and W.R. Scheidt Chem. Rev. 102 2002 1067 1090
20. M. Momenteau, and C.A. Reed Chem. Rev. 94 1994 659 698
21. P.A. Williams, V. Fulop, E.F. Garman, N.F.W. Saunders, S.J. Ferguson, and J. Hajdu Nature 389 1997 406 412
22. T.L. Poulos Adv. Inorg. Chem. 7 1988 1 36
23. H.B. Dunford J. Everse K.E. Everse M.B. Grisham Peroxidases in Chemistry and Biology vol. II 1991 CRC Press Boca Raton 2 17
24. D. Metodiewa, and H.B. Dunford Int. J. Radiat. Biol. 62 1992 543 553
25. O.M. Lardinois Free Radic. Res. 22 1995 251 274
26. K. Kobayashi, T. Iwamoto, and K. Honda Biochem. Biophys. Res. Commun. 201 1994 1348 1355
27. E.C. Wasinger, M.I. Davis, M.Y.M. Pau, A.M. Orville, J.M. Zaleski, B. Hedman, J.D. Lipscomb, K.O. Hodgson, and E.I. Solomon Inorg. Chem. 42 2003 365 376
28. A. Wanat, T. Schneppensieper, G. Stochel, R. van Eldik, E. Bill, and K. Wieghardt Inorg. Chem. 41 2002 4 10
29. Z. Zhang, J. Ren, K. Harlos, C.H. McKinnon, I.J. Clifton, and C.J. Schofield FEBS Lett. 517 2002 7 12
30. P.L. Roach, I.J. Clifton, C.M. Hensgens, N. Shibata, C.J. Schofield, J. Hajdu, and J.E. Baldwin Nature 1997 827 830
31. T.-C. Yang, M. Wolfe, M.B. Neibergall, Y. Mekmouche, J.D. Lipscomb, and B.M. Hoffman J. Am. Chem. Soc. 125 2003 2034 2035
32. M.D. Clay, C.A. Cosper, F.E. Jenney, M.W. Adams, and M.K. Johnson Proc. Natl. Acad. Sci. USA 100 2003 3796 3801
33. R. Silaghi-Dumitrescu, I. Silaghi-Dumitrescu, E.D. Coulter, and D.M. Kurtz Jr. Inorg. Chem. 42 2003 446 456
34. R. Silaghi-Dumitrescu J. Biol. Inorg. Chem. 9 2004 471 476
35. R. Silaghi-Dumitrescu Arch. Biochem. Biophys. 424 2004 137 140
36. R. Silaghi-Dumitrescu J. Mol. Struct. (Theochem) 722 2005 233 237
37. R. Silaghi-Dumitrescu Inorg. Chem. 43 2004 3715 3718
38. A.D. Becke Phys. Rev. 1988 3098 3100
39. J.P. Perdew Phys. Rev. B 33 1986 8822 8824
40. Spartan 5.0, Wavefunction, Inc., 18401 Von Karman Avenue, Suite 370, Irvine, CA 92612, USA.
41. M.J. Frisch et al., Gaussian 98 (Revision A.1), Gaussian Inc., Pittsburgh, PA, 1998.
42. S. Miertus, E. Scrocco, and J. Tomasi Chem. Phys. 55 1981 1645 1652
43. P.E.M. Siegbahn, and M.R.A. Blomberg Chem. Rev. 100 2000 421 437
44. P.E.M. Siegbahn, and M.R.A. Blomberg Annu. Rev. Phys. Chem. 50 1999 221 249
45. S. Shaik, S. Cohen, S.P. de Visser, P.K. Sharma, D. Kumar, S. Kozuch, F. Ogliaro, and D. Danovich Eur. J. Inorg. Chem. 2004 207 226
46. G. Schenk, M.Y. Pau, and E.I. Solomon J. Am. Chem. Soc. 126 2004 505 515
47. P. Rydberg, E. Sigfridsson, and U. Ryde J. Biol. Inorg. Chem. 9 2004 203 223
48. J.M. Galbraith, and H.F. Schaefer III J. Chem. Phys. 105 1996 862 864
49. N. Rösch, and S.B. Trickey J. Chem. Phys. 106 1996 8940 8941
50. B. Meunier, S.P. de Visser, and S. Shaik Chem. Rev. 104 2004 3947 3980
51. M.I. Davis, E.C. Wasinger, A. Decker, M.Y.M. Pau, F.H. Vaillancourt, J.T. Bolin, L.D. Eltis, B. Hedman, K.O. Hodgson, and E.I. Solomon J. Am. Chem. Soc. 125 2003 11214 11227
52. S.C. Abrahams, R.L. Collin, and W.N. Lipscomb Acta Cryst. D 4 1951 15 20
53. P.J. Linstrom, W.G. Mallard (Eds.), NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg, MD, June 2005. Available from:
54. T. Sjongren, and J. Hajdu J. Biol. Chem. 276 2001 13072 13076