Electron and spin density topology of the H-cluster and its biomimetic complexes

European Journal of Inorganic Chemistry

Volumn , Issue 17, 2011, Pages 2677-2690

  Giles, Logan J ^a   Grigoropoulos, Alexios ^a   Szilagyi, Robert K ^a  

^a MONTANA STATE UNIVERSITY   (United States)

Author keywords

Cluster compounds; Density functional calculations; Electron density critical points; Electronic structure; Spin density; FeFe hydrogenase

Indexed keywords

BIOMIMETICS; CARRIER CONCENTRATION; COMPLEX NETWORKS; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; ELECTRON DENSITY MEASUREMENT; ELECTRONIC STRUCTURE; ELECTRONS; INDIUM COMPOUNDS; IRON; PROTEINS; SPIN POLARIZATION; TOPOLOGY;

BIOMIMETIC COMPLEX; CLUSTER COMPOUNDS; DENSITY-FUNCTIONAL CALCULATIONS; ELECTRON DENSITY CRITICAL POINT; ELECTRONIC.STRUCTURE; H-CLUSTER; SPIN DENSITIES; SPIN-POLARIZATION; [FEFE]-HYDROGENASE; [FEFE]HYDROGENASES;

LIGANDS;

EID: 79958063384     PISSN: 14341948     EISSN: 10990682     Source Type: Journal    
DOI: 10.1002/ejic.201100318     Document Type: Article

References (51)

1. P. M. Vignais, B. Billoud, J. Meyer, Fems Microbiol. Rev. 2001, 25, 455-501.
2. M. W. W. Adams, Biochim. Biophys. Acta 1990, 1020, 115-145.
3. J. W. Peters, W. N. Lanzilotta, B. J. Lemon, L. C. Seefeldt, Science 1998, 282, 1853-1858.
4. B. J. Lemon, J. W. Peters, Biochemistry 1999, 38, 12969-12973.
5. A. S. Pandey, T. V. Harris, L. J. Giles, J. W. Peters, R. K. Szilagyi, J. Am. Chem. Soc. 2008, 130, 4533-4540.
6. Y. Nicolet, C. Piras, P. Legrand, C. E. Hatchikian, J. C. Fontecilla-Camps, Struct. Folding Des. 1999, 7, 13-23.
7. Y. Nicolet, A. L. de Lacey, X. Vernede, V. M. Fernandez, E. C. Hatchikian, J. C. Fontecilla-Camps, J. Am. Chem. Soc. 2001, 123, 1596-1601.
8. Y. Nicolet, B. J. Lemon, J. C. Fontecilla-Camps, J. W. Peters, Trends Biochem. Sci. 2000, 25, 138-143.
9. U. Ryde, C. Greco, L. De Gioia, J. Am. Chem. Soc. 2010, 132, 4512-4513.
10. A. Silakov, B. Wenk, E. Reijerse, W. Lubitz, Phys. Chem. Chem. Phys. 2009, 11, 6592-6599.
11. E. Pilet, Y. Nicolet, C. Mathevon, T. Douki, J. C. Fontecilla-Camps, M. Fontecave, FEBS Lett. 2009, 583, 506-511.
12. D. E. Schwab, C. Tard, E. Brecht, J. W. Peters, C. J. Pickett, R. K. Szilagyi, Chem. Commun. 2006, 3696-3698.
13. H. J. Fan, M. B. Hall, J. Am. Chem. Soc. 2001, 123, 3828-3829.
14. Z. P. Liu, P. Hu, J. Am. Chem. Soc. 2002, 124, 5175-5182.
15. B. E. Barton, T. B. Rauchfuss, Inorg. Chem. 2008, 47, 2261-2263.
16. Ö. F. Erdem, L. Schwartz, M. Stein, A. Silakov, S. Kaur-Ghumaan, P. Huang, S. Ott, E. J. Reijerse, W. Lubitz, Angew. Chem. Int. Ed. 2011, 50, 1439-1443.
17. E. I. Solomon, B. Hedman, K. O. Hodgson, A. Dey, R. K. Szilagyi, Coord. Chem. Rev. 2005, 249, 97-129.
18. J. E. Huyett, S. B. Choudhury, D. M. Eichhorn, P. A. Bryngelson, M. J. Maroney, B. M. Hoffman, Inorg. Chem. 1998, 37, 1361-1367.
19. L. J. Giles, A. Grigoropoulos, R. K. Szilagyi, submitted to J. Phys. Chem.
20. J. L. Stanley, Z. M. Heiden, T. B. Rauchfuss, S. R. Wilson, L. De Gioia, G. Zampella, Organometallics 2008, 27, 119-125.
21. L. C. Song, Z. Y. Yang, H. Z. Bian, Y. Liu, H. T. Wang, X. F. Liu, Q. M. Hu, Organometallics 2005, 24, 6126-6135.
22. E. J. Lyon, I. P. Georgakaki, J. H. Reibenspies, M. Y. Darensbourg, Angew. Chem. 1999, 111, 3373; Angew. Chem. Int. Ed. 1999, 38, 3178-3180.
23. H. X. Li, T. B. Rauchfuss, J. Am. Chem. Soc. 2002, 124, 726-727.
24. J. D. Lawrence, H. X. Li, T. B. Rauchfuss, Chem. Commun. 2001, 1482-1483.
25. W. Lubitz, E. Reijerse, M. van Gastel, Chem. Rev. 2007, 107, 4331-4365.
26. A. Silakov, E. J. Reijerse, S. P. J. Albracht, E. C. Hatchikian, W. Lubitz, J. Am. Chem. Soc. 2007, 129, 11447-11458.
27. L. Bertini, C. Greco, L. De Gioia, P. Fantucci, J. Phys. Chem. A 2009, 113, 5657-5670.
28. A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652.
29. J. P. Perdew, Phys. Rev. B 1986, 33, 8822-8824.
30. Correction:, J. P. Perdew, Phys. Rev. B 1986, 34, 7406-7406.
31. M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 1987, 86, 866-872.
32. R. K. Szilagyi, M. A. Winslow, J. Comput. Chem. 2006, 27, 1385-1397.
33. M. J. T. Frisch, G. W. H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, Montgomery Jr., J. A. J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, N. J. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, Ö. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, D. J. Fox, Gaussian 09, Revision A.2, Gaussian, Inc., Wallingford CT, 2009.
34. A. Schafer, C. Huber, R. Ahlrichs, J. Chem. Phys. 1994, 100, 5829-5835.
35. A. Silakov, J. L. Shaw, E. J. Reijerse, W. Lubitz, J. Am. Chem. Soc. 2010, 132, 17578-17587.
36. R. S. Mulliken, J. Chem. Phys. 1955, 23, 1833-1840.
37. J. P. Foster, F. Weinhold, J. Am. Chem. Soc. 1980, 102, 7211-7218.
38. R. F. W. Bader, Atoms in Molecules-A Quantum Theory, Oxford University Press, Oxford, 1990.
39. T. A. Keith, AIMAll (Version 10.06.21), 2010,.
40. F. W. Biegler-Konig, R. F. W. Bader, T. H. Tang, J. Comput. Chem. 1982, 3, 317-328.
41. T. A. Keith, "Computational Improvements for the Theory of Atoms in Molecules" in the Ph. D. Thesis: Molecules in Magnetic Fields 1993, pp. 176-213.
42. T. A. Keith, "Advances in QTAIM Calculations Using AIMAll", to be published.
43. The organometallic active site of [Fe]hydrogenase: Models and entatic states., M. Y. Darensbourg, E. J. Lyon, X. Zhao, I. P. Georgakaki, Proceedings of the National Academy of Sciences of the United States of America 2003, 100, 3683-3688.
44. I. Aguirre de Carcer, A. DiPasquale, A. L. Rheingold, D. M. Heinekey, Inorg. Chem. 2006, 45, 8000-8002.
45. G. S. McGrady, G. Guilera, Chem. Soc. Rev. 2003, 32, 383-392.
46. J. C. M. Rivas, L. Brammer, Coord. Chem. Rev. 1999, 183, 43-80.
47. C. Makedonas, C. A. Mitsopoulou, Eur. J. Inorg. Chem. 2007, 110-119.
48. W. Lubitz, W. Tumas, Chem. Rev. 2007, 107, 3900-3903.
49. A. K. Justice, M. J. Nilges, T. B. Rauchfuss, S. R. Wilson, L. De Gioia, G. Zampella, J. Am. Chem. Soc. 2008, 130, 5293-5301.
50. C. M. Thomas, T. B. Liu, M. B. Hall, M. Y. Darensbourg, Inorg. Chem. 2008, 47, 7009-7024.
51. A. T. Fiedler, T. C. Brunold, Inorg. Chem. 2005, 44, 9322-9334.