Influence of a large σ-donor ligand on structural and catalytic properties of Di-iron compounds related to the active site of Fe-hydrogenase - A DFT investigation

European Journal of Inorganic Chemistry

Volumn , Issue 13, 2007, Pages 1835-1843

  Greco, Claudio ^a   Bruschi, Maurizio ^a   Fantucci, Piercarlo ^a   De Gioia, Luca ^a  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

Author keywords

Biomimetic chemistry; Catalytic H2 evolution; Density functional calculations; Hydrogenases; Iron

Indexed keywords

BIOMIMETICS; HYDROGEN PRODUCTION; IRON COMPOUNDS; LIGANDS; REDUCTION;

% REDUCTIONS; ACTIVE SITE; BIOMIMETIC CHEMISTRY; CATALYTIC H2 EVOLUTION; CATALYTIC PROPERTIES; DENSITY-FUNCTIONAL CALCULATIONS; DONOR LIGANDS; ELECTRON DONORS; H 2 EVOLUTION; HYDROGENASES;

DENSITY FUNCTIONAL THEORY;

EID: 34250798563     PISSN: 14341948     EISSN: 10990682     Source Type: Journal    
DOI: 10.1002/ejic.200601097     Document Type: Article

References (52)

1. M. Y. Darensboug, Nature 2005, 433, 589.
2. S. P. Albracht, Biochim. Biophys. Acta 1994, 167, 1188;
3. E. G. Graf, R. K. Thauer, FEBS Lett. 1981, 136, 165;
4. M. W. W. Adams, Biochim. Biophys. Acta 1990, 115, 1020;
5. R. Cammack, Nature 1999, 397, 214;
6. Y. Nicolet, B. J. Lemon, J. C. Fontecilla-Camps, J. W. Peters, Trends Biochem. Sci. 2000, 25, 138;
7. J. W. Peters, Curr. Opin. Struct. Biol. 1999, 9, 670;
8. D. S. Horner, B. Heil, T. Happe, T. M. Embley, Trends Biochem. Sci. 2002, 27, 148;
9. Y. Nicolet, C. Cavazza, J. C. Fontecilla-Camps, Inorg. Biochem. 2002, 91, 1;
10. R. Cammack, M. Frey, R. Robson, Hydrogen as Fuel - Learning from Nature, Taylor and Francis, London, 2001;
11. F. A. Armstrong, Curr. Opin. Chem. Biol. 2004, 8, 133.
12. E. J. Lyon, S. Shima, G. Buurman, S. Chowdhuri, A. Batschauer, K. Steinbach, R. K. Thauer, Eur. J. Biochem. 2004, 271, 195;
13. O. Pilak, B. Mamat, S. Vogt, C. H. Hagemeier, R. K. Thauer, S. Shima, C. Vonrhein, E. Warkentin, U. Ermler, J. Mol. Biol. 2006, 358, 798.
14. J. W. Peters, W. N. Lanzilotta, B. J. Lemon, L. C. Seefeldt, Science 1998, 282, 1853.
15. Y. Nicolet, C. Piras, P. Legrand, C. E. Hatchikian, J. C. Fontecilla-Camps, Structure 1999, 7, 13.
16. Y. Nicolet, A. L. de Lacey, X. Vernede, V. M. Fernandez, E. C. Hatchikian, J. C. Fontecilla-Camps, J. Am. Chem. Soc. 2001, 123, 1596.
17. a) W. Gao, J. Liu, C. Ma, L. Weng, K. Jin, C. Chen, B. Akermark, L. Sun, Inorg. Chim. Acta 2006, 359, 1071;
18. b) L.-C. Song, C. Jea, J. Yan, H.-T. Wang, X.-F. Liu, X. Q.-M. Hu, Organometallics 2006, 25, 1544;
19. c) S. Jiang, J. Liu, L. Sun, Inorg. Chem. Commun. 2006, 9, 290;
20. d) J.-F. Capon, F. Gloaguen, P. Schollhammer, J. Talarmin, Coord. Chem. Rev. 2005, 249, 1664;
21. e) C. Tard, X. Liu, S. K. Ibrahim, M. Bruschi, L. De Gioia, S. C. Daview, X. Yang, L.-S. Wang, G. Sawers, C. J. Pickett, Nature 2005, 433, 610;
22. f) L.-C. Song, Z.-Y. Yang, H.-Z. Bian, Y Liu, H.-T. Wang, X.-F. Liu, Q.-M. Hu, Organometallics 2005, 24, 6126;
23. g) J. W. Tye, J. Lee, H.-W. Wang, R. Mejia-Rodriguez, J. H. Reibenspies, M. B. Hall, M. Y. Darensbourg, Inorg. Chem. 2005, 44, 5550;
24. h) S. J. Borg, T. Behrsing, S. P. Best, M. Razavet, X. Liu, C. J. Pickett, J. Am. Chem. Soc. 2004, 126, 16988;
25. i) S. Ott, M. Kritikos, B. Akermark, L. Sun, R. Lomoth, Angew. Chem. Int. Ed. 2004, 43, 1006;
26. j) T. Liu, M. Wang, Z. Shi, H. Cui, W. Dong, J. Chen, B. Akermark, L. Sun, Chem. Eur. J. 2004, 10, 4474;
27. k) R. Mejia-Rodriguez, D. Chong, J. H. Reibenspies, M. P. Soriaga, M. Y. Darensborg, J. Am. Chem. Soc. 2004, 126, 12004;
28. l) J.-F. Capon, F. Gloaguen, P. Schollhammer, J. Talarmin, J. Electroanal. Chem. 2003, 566, 241;
29. m) D. Chong, I. P. Georgakaki, R. Mejia-Rodriguez, J. Sanabria-Chinchilla, M. P. Soriaga, M. Y. Darensbourg, Dalton Trans. 2003, 4158;
30. n) F. Gloaguen, J. D. Lawrence, T. B. Rauchfuss, M. Benard, M.-M. Rohmer, Inorg. Chem. 2002, 41, 6573;
31. o) F. Gloaguen, J. D. Lawrence, T. B. Rauchfuss, J. Am. Chem. Soc. 2001, 123, 9476.
32. M. Bruschi, P. Fantucci, L. De Gioia, Inorg. Chem. 2004, 43, 3733.
33. J. W. Tye, M. Y. Darensbourg, M. B. Hall, Inorg. Chem. 2006, 45, 1552.
34. J. Hou, X. Peng, Z. Zhou, S. Sun, X. Zhao, S. Gao, J. Org. Chem. 2006, 71, 691, 4633.
35. A. D. Becke, Phys. Rev. A 1988, 38, 3098;
36. J. P. Perdew, Phys. Rev. B 1986, 33, 8822.
37. A. Schafer, C. Huber, R. Ahlrichs, J. Chem. Phys. 1994, 100, 5829.
38. R. Ahlrichs, M. Bar, M. Haser, H. Horn, C. Kolmel, Chem. Phys. Lett. 1989, 162, 165.
39. K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs, Theor. Chem. Acc. 1997, 97, 119.
40. F. Jensen, Introduction to Computational Chemistry, John Wiley & Sons, Chichester, England.
41. A. Klamt, J. Phys. Chem. 1995, 99, 2224;
42. A. Klamt, J. Phys. Chem. 1996, 100, 3349.
43. G. Zampella, M. Bruschi, P. Fantucci, M. Razavet, C. J. Pickett, L. De Gioia, Chemistry 2005, 11, 509.
44. M. Y. Darensbourg, E. J. Lyon, X. Zhao, I. P. Georgakaki, Proc. Natl. Acad. Sci. USA 2003, 100, 3683;
45. I. P. Georgakaki, L. M. Thomson, E. J. Lyon, M. B. Hall, M. Y. Darensbourg, Coord. Chem. Rev. 2003, 238-239, 255.
46. [8]).
47. S. J. Borg, J. W. Tye, M. B. Hall, S. P. Best, Inorg. Chem. 2007, 46, 384;
48. C. Greco, G. Zampella, L. Bertini, M. Bruschi, P. Fantucci, L. De Gioia, Inorg. Chem. 2007, 46, 108.
49. J. I. van der Vlugt, T. B. Rauchfuss, C. M. Whaley, S. R. Wilson, J. Am. Chem. Soc. 2005, 127, 16012.
50. T. Zhou, Y. Mo, A. Liu, Z. Zhou, K. R. Tsai, Inorg. Chem. 2004, 43, 923.
51. M. Bruschi, G. Zampella, P. Fantucci, L. De Gioia, Coord. Chem. Rev. 2005, 249, 1620.
52. J. N. Butt, M. Filipiak, W. R. Hagen, Eur. J. Biochem. 1997, 245, 116.