Detailed proton Q-band ENDOR study of the electron spin population distribution in the reduced [4Fe-4S]1+ state

Journal of Physical Chemistry B

Volumn 105, Issue 39, 2001, Pages 9631-9642

  Moriaud, Fabrice ^a,b   Gambarelli, Serge ^a   Lamotte, Bernard ^a   Mouesca, Jean Marie ^a  

^a CEA GRENOBLE   (France)

^b LEIDEN UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

LIGANDS;

ANTIFERROMAGNETIC MATERIALS; BIOMIMETIC MATERIALS; CONFORMATIONS; GROUND STATE; MAGNETIC ANISOTROPY; MONOMERS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OXIDATION; PARAMAGNETIC RESONANCE; POSITIVE IONS; PROTEINS; PROTONS; SINGLE CRYSTALS;

IRON COMPOUNDS;

EID: 0035807649     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp010935h     Document Type: Article

References (43)

1. Johnson, M.K. In Encyclopedia of Inorganic Chemistry; King, R.B., Ed.; Wiley: Chichester, U.K., 1994; Vol. 4, pp 1896-1915.
2. Beinert, H.; Holm, R.H.; Münck, E. Science 1997, 277, 653-659.
3. Beinert, H. JBIC, J. Biol. Inorg. Chem. 2000, 5, 2-25.
4. Lamotte, B.; Mouesca, J.-M. C.R. Acad. Sci. Paris 1997, 324 Series IIb, 117-132.
5. Bominaar, E.L.; Achim, C.; Borshch, S.A.; Girerd, J.-J.; Munck, E. Inorg. Chem. 1997, 36, 3689-3701.
6. Rius, G.; Lamotte, B. J. Am. Chem. Soc. 1989, 111, 2464.
7. Mouesca, J.-M.; Noodleman, L.; Case, D.A.; Lamotte, B. Inorg. Chem. 1995, 34, 4347-4359.
8. Mouesca, J.-M.; Rius, G.; Lamotte, B. J. Am. Chem. Soc. 1993, 115, 4714-4731.
9. LePape, L.; Lamotte, B.; Mouesca, J.-M.; Rius, G. J. Am. Chem. Soc. 1997, 119, 9771-9781.
10. Kappl, R.; Ciurli, S.; Luchinat, C.; Hüttermann, J. J. Am. Chem. Soc. 1999, 121, 1925-1935.
11. Canne, C.; Ebelshaüser, M.; Gay, E.; Shergill, J.K.; Cammack, R.; Kappl, R.; Hüttermann, J. JBIC, J. Biol. Inorg. Chem. 2000, 5, 514-526.
12. Gessner, C.; Stein, M.; Albracht, S.P.J.; Lubitz, W. JBIC 1999, 4, 379-389.
13. Gloux, J.; Gloux, P.; Lamotte, B.; Mouesca, J.-M.; Rius, G. J. Am. Chem. Soc. 1994, 116, 1953-1961.
14. Gloux, J.; Gloux, P.; Lamotte, B.; Rius, G. Phys. Rev. Lett. 1985, 54, 599.
15. Noodleman, L.; Chen, J.L.; Case, D.A.; Giori, C.; Rius, G.; Mouesca, J.-M.; Lamotte, B. In Nuclear Magnetic Resonance of Paramagnetic Macromolecules; LaMar, G.N., Ed.; Kluwer Academic Publishers: Norwell, MA, 1995; pp 339-367.
16. LePape, L.; Lamotte, B.; Mouesca, J.-M.; Rius, G. J. Am. Chem. Soc. 1997, 119, 9757-9770.
17. Averill, B.A.; Herskovitz, T.; Holm, R.H.; Ibers, J.A. J. Am. Chem. Soc. 1973, 95, 3523-3534.
18. This low-temperature structure can be obtained from J. Pécaut at pecaut@drfmc.ceng.cea.fr.
19. Denninger, G. Private communication.
20. Baerends, E.J.; Ellis, D.E.; Ros, P. Chem. Phys. 1973, 2, 41-51.
21. Baerends, E.J.; Ros, P. Chem. Phys. 1973, 2, 52-59.
22. Baerends, E.J.; Ros, P. Int. J. Quantum Chem, Quantum Chem. Symp. 1978, 12, 169-190.
23. Bickelhaupt, F.M.; Baerends, E.J.; Ravenek, W. Inorg. Chem. 1990, 29, 350-354.
24. TeVelde, G.; Baerends, E.J. J. Comput. Phys. 1992, 99, 84-98.
25. Ziegler, T. Chem. Rev. 1991, 91, 651-667.
26. Vosko, S.H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
27. Painter, G.S. Phys. Rev. 1981, B24, 4264-4270.
28. Becke, A.D. Phys. Rev. 1988, A38, 3098-3100.
29. Perdew, J.P. Phys. Rev. 1986, B33, 8822-8824.
30. Atherton, N.M.; Horsewill, A.J. Mol. Phys. 1979, 37, 1349.
31. 1+ asymmetrical cluster (ref 9), we already started to introduce as here more constraints in order to describe correctly covalency within the monomers.
32. m} values for the assignment number 2 (cf section IV), only to see, again, by comparing them to those presented in Table 1 for assignment number 1, that the differences are very minor.
33. Middleton, P.; Dickson, D.P.E.; Johnson, C.E.; Rush, J.D. Eur. J. Biochem. 1978, 88, 135.
34. Ding, X.-Q.; Bill, E.; Trautwein, A.X.; Winkler, H.; Kostikas, A.; Papaefthymiou, V.; Simopoulos, A.; Beardwood, P.; Gibson, J.F. J. Chem. Phys. 1993, 99, 6421-6428.
35. We have to recall here that they correspond to "assignment number 1" defined in section IV. It is indeed the fact that their rms values are found globally less important for this assignment than for "assignment number 2" (where tensors 5 and 7 are reversed; see Table 3s of the Supporting Information) which justifies the above choice of "assignment number 1".
36. 3 values in both cases are not aberrant.
37. Noodleman, L. Inorg. Chem. 1991, 30, 246-256.
38. Gloux, J.; Gloux, P. J. Am. Chem. Soc. 1995, 117, 7513-7519.
39. Gloux, J.; Gloux, P.; Laugier, J. J. Am. Chem. Soc. 1996, 118, 11644-11653.
40. Carney, M.J.; Holm, R.H.; Papaefthymiou, G.C.; Frankel, R.B. J. Am. Chem. Soc. 1986, 108, 3519-3521.
41. Carney, M.J.; Papaefthymiou, G.C.; Spartalian, K.; Frankel, R.B.; Holm, R.H. J. Am. Chem. Soc. 1988, 110, 6084-6095.
42. Noodleman, L. Inorg. Chem. 1991, 30, 256-264.
43. Middleton, P.; Dickson, D.P.E.; Johnson, C.E.; Rush, J.D. Eur. J. Biochem. 1980, 104, 289-296.