Structural and spectroscopic features of mixed valent Fe IIFeI complexes and factors related to the rotated configuration of diiron hydrogenase

Journal of the American Chemical Society

Volumn 134, Issue 31, 2012, Pages 13089-13102

  Hsieh, Chung Hung ^a   Erdem, Özlen F ^b   Harman, Scott D ^a   Singleton, Michael L ^a   Reijerse, Edward ^b   Lubitz, Wolfgang ^b   Popescu, Codrina V ^c   Reibenspies, Joseph H ^a   Brothers, Scott M ^a   Hall, Michael B ^a   Darensbourg, Marcetta Y ^a  

^a TEXAS A AND M UNIVERSITY   (United States)

^b MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

^c URSINUS COLLEGE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DFT CALCULATION; DIAMAGNETIC COMPLEX; DITHIOLATES; GASPHASE; HYDROGENASES; HYPERFINE COUPLING; IRON CENTERS; ISOMERIC FORMS; MIXED-VALENT; MODEL COMPLEXES; MOSSBAUER; SPECTROSCOPIC FEATURES; SPIN DENSITIES; SQUARE PYRAMID; STERIC REPULSIONS; STRUCTURAL FORM;

CHROMIUM COMPOUNDS; DENSITY FUNCTIONAL THEORY; MOLYBDENUM COMPOUNDS; ROTATION; SPECTROSCOPIC ANALYSIS;

IRON COMPOUNDS;

CYCLOHEXANE; IRON COMPLEX; IRON HYDROGENASE; THIOL;

ARTICLE; CHEMICAL STRUCTURE; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; ELECTRON SPIN RESONANCE; ELECTRON TRANSPORT; INFRARED SPECTROSCOPY; MAGNETIC FIELD; MOSSBAUER SPECTROSCOPY; OXIDATION; SPECTROSCOPY; STEREOCHEMISTRY;

CARBON MONOXIDE; COMPUTER SIMULATION; ELECTROCHEMISTRY; ELECTRON SPIN RESONANCE SPECTROSCOPY; FERROUS COMPOUNDS; HYDROGENASE; IRON; IRON-SULFUR PROTEINS; MODELS, MOLECULAR; NITRIC OXIDE; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED; SPECTROSCOPY, MOSSBAUER; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84864717122     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja304866r     Document Type: Article

References (75)

1. Olsen, M. T.; Bruschi, M.; De Gioia, L.; Rauchfuss, T. B.; Wilson, S. R. J. Am. Chem. Soc. 2008, 130, 12021 -12030
2. Nicolet, Y.; Lemon, B. J.; Fontecilla-Camps, J. C.; Peters, J. W. Trends Biochem. Sci. 2000, 25, 138-143
3. Peters, J. W.; Lanzilotta, W. N.; Lemon, B. J.; Seefeldt, L. C. Science 1998, 280, 1853-1858
4. Darensbourg, M. Y.; Lyon, E. J.; Zhao, X.; Georgakaki, I. P. Proc. Natl. Acad. Sci. U.S.A. 2003, 100, 3683-3688
5. Fontecilla-Camps, J. C.; Volbeda, A.; Cavazza, C.; Nicolet, Y. Chem. Rev. 2007, 107, 4273-4303
6. Silakov, A.; Wenk, B.; Reijerse, E.; Lubitz, W. Phys. Chem. Chem. Phys. 2009, 11, 6592-6599
7. Knörzer, P.; Silakov, A.; Foster, C. E.; Armstrong, F. A.; Lubitz, W.; Happe, T. J. Biol. Chem. 2012, 287, 1489-1499
8. Vincent, K. A.; Parkin, A.; Armstrong, F. A. Chem. Rev. 2007, 107, 4366-4413
9. Tard, C.; Pickett, J. C. Chem. Rev. 2009, 109, 2245-2274
10. Barton, B. E.; Rauchfuss, T. B. Inorg. Chem. 2008, 47, 2261-2263
11. Olsen, M. T.; Rauchfuss, T. B.; Wilson, S. R. J. Am. Chem. Soc. 2010, 132, 17733-17740
12. Lyon, E. J.; Georgakaki, I. P.; Reibenspies, J. H.; Darensbourg, M. Y. Angew. Chem., Int. Ed. 1999, 38, 3178-3180
13. Lyon, E. J.; Georgakaki, I. P.; Reibenspies, J. H.; Darensbourg, M. Y. J. Am. Chem. Soc. 2001, 123, 3268-3278
14. Le Cloirec, A.; Best, S. P.; Borg, S.; Davies, S. C.; Evans, D. J.; Hughes, D. L.; Pickett, C. J. Chem. Commun. 1999, 2285-2286
15. Jablonskyté, A.; Wright, J. A.; Pickett, C. J. Dalton Trans. 2010, 39, 3026-3034
16. Schmidt, M.; Contakes, S. M.; Rauchfuss, T. B. J. Am. Chem. Soc. 1999, 121, 9736-9737
17. Lawrence, J. D.; Li, H.; Rauchfuss, T. B.; Benard, M.; Rohmer, M. Angew. Chem., Int. Ed. 2001, 113, 1818-1821
18. Tard, C.; Liu., X.; Ibrahim, S. K.; Bruschi, M.; De Gioia, L.; Davies, S.; Yang, X.; Wang, L-S; Sawers, G.; Pickett, C. J. Nature 2005, 434, 610-613
19. Camara, J. M.; Rauchfuss, T. B. Nature Chem. 2012, 4, 26-30
20. Tye, J. W.; Hall, M. B.; Darensbourg, M. Y. Inorg. Chem. 2006, 45, 1552-1559
21. Helm, M. L.; Stewart, M. P.; Bullock, R. M.; DuBois, M. R.; DuBois, D. L. Science 2011, 333, 863-866
22. Nicolet, Y.; De Lacey, A. L.; Vernède, X.; Fernandez, V. M.; Hatchikian, C. E.; Fontecilla-Camps, J. C. J. Am. Chem. Soc. 2001, 123, 1596-1601
23. Liu, T.; Darensbourg, M. Y. J. Am. Chem. Soc. 2007, 129, 7008-7009
24. Justice, A. K.; Rauchfuss, T. B.; Wilson, S. R. Angew. Chem., Int. Ed. 2007, 46, 6152-6154
25. Singleton, M. L.; Bhuvanesh, N.; Reibenspies, J. H.; Darensbourg, M. Y. Angew. Chem., Int. Ed. 2008, 47, 9492-9495
26. Cheah, M. H.; Tard, C.; Borg, S. J.; Liu, X.; Ibrahim, S. K.; Pickett, C. J.; Best, S. P. J. Am. Chem. Soc. 2007, 129, 11085-11092
27. Siegbahn, P. E. M.; Tye, J. W.; Hall, M. B. Chem. Rev. 2007, 107, 4414-4435
28. Borg, S. J.; Tye, J. W.; Hall, M. B.; Best, S. P. Inorg. Chem. 2007, 46, 384-394
29. Gordon, J. C.; Kubas, G. J. Organometallics 2010, 29, 4682-4701
30. Liu, T; Chen, S.; OHagan, M. J.; Bullock, R. M.; DuBois, M. R.; DuBois, D. L. J. Am. Chem. Soc. 2012, 134, 6257-6272
31. Henry, R. M.; Shoemaker, R. K.; DuBois, D. L.; DuBois, M. R. J. Am. Chem. Soc. 2006, 128, 3002-3010
32. Felton, G. A. N.; Mebi, C. A.; Petro, B. J.; Vannucci, A. K.; Evans, D. H.; Glass, R. S.; Lichtenberger, D. L. J. Organomet. Chem. 2009, 694, 2681-2699
33. Vijaikanth, V.; Capon, J. F.; Gloaguen, F.; Schollhammer, P.; Talarmin, J. Electrochem. Commun. 2005, 7, 427
34. Na, Y.; Wang, M.; Pan, J. X.; Zhang, P.; Åkermark, B.; Sun, L. C. Inorg. Chem. 2008, 47, 2805-2810
35. Ekstrom, J.; Abrahamsson, M.; Olson, C.; Bergquist, J.; Kaynak, F. B.; Eriksson, L.; Licheng, S. C.; Becker, H. C.; Åkermark, B.; Hammarstrom, L.; Ott, S. Dalton Trans. 2006, 4599-4606
36. Olsen, M. T.; Bruschi, M.; De Gioia, L.; Rauchfuss, T. B.; Wilson, S. R. J. Am. Chem. Soc. 2008, 130, 12021-12030
37. Popescu, C. V.; Stoian, S. A.; Erdem, O. E.; Hsieh, C.-H.; Singleton, M. L.; Casuras, A.; Reijerse, E. J.; Darensbourg, M. Y.; Lubitz, W. Manuscript in preparation.
38. Singleton, M. L.; Jenkins, R. M.; Klemashevich, C. L.; Darensbourg, M. Y. C. R. Chim. 2008, 11, 861-874
39. Addison, A. W.; Rao, T. N.; Reedijk, J.; Van Rijn, J.; Verschoor, G. C. J. Chem. Soc., Dalton Trans. 1984, 1349-1356
40. Chen, J.; Vannucci, A. K.; Mebi, C. A.; Okumura, N.; Borowski, S. C.; Swenson, M.; Lockett, L. T.; Evans, D. H.; Glass, R. S.; Lichtenberger, D. L. Organometallics 2010, 29, 5330-5340
41. Thomas, C. M.; Darensbourg, M. Y.; Hall, M. B. J. Biol. Inorg. Chem. 2007, 101, 1752-1757
42. Enemark, J. H.; Feltham, R. D. Coord. Chem. Rev. 1974, 13, 339-406
43. Conradie, J.; Hopmann, K. H.; Ghosh, A. J. Phys. Chem. B 2010, 114, 8517-8524
44. Hopmann, K. H.; Noodleman, L.; Ghosh, A. Chem. - Eur. J. 2010, 16, 10397-10408
45. Hopmann, K. H.; Ghosh, A.; Noodleman, L. Inorg. Chem. 2009, 48, 9155-9165
46. Hopmann, K. H.; Conradie, J.; Ghosh, A. J. Phys. Chem. B 2009, 113, 10540-10547
47. Ye, S.; Neese, F. J. Am. Chem. Soc. 2010, 132, 3646-3647
48. Neese, F. Wiley Interdiscip. Rev.-Comput. Mol. Sci. 2012, 2, 73-78
49. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789
50. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652
51. Kutzelnigg, W.; Fleischer, U.; Schindler, M. Springer Verlag: Berlin, Heidelberg, 1991; Vol. 213, pp 165-262.
52. Dmitriev, Yu. A. J. Low Temp. Phys. 2005, 139, 541-549
53. Zhao, X.; Georgakaki, I. P.; Miller, M. L.; Yarbrough, J. C.; Darensbourg, M. Y. J. Am. Chem. Soc. 2011, 123, 9710-9711
54. Pereira, A. S.; Tavares, P.; Moura, J. J. G. M.; Huynh, B. H. J. Am. Chem. Soc. 2001, 123, 2771-2782
55. Popescu, C. V. Ph.D. Thesis, Department of Chemistry, Carnegie Mellon University, 2000.
56. Popescu, C. V.; Münck, E. J. Am. Chem. Soc. 1999, 121, 7877-7884
57. Parish, R. V. The Organometallic Chemistry of Iron; Academic Press: New York, 1978; Vol. 1, pp 175-211.
58. Gütlich, P.; Bill, E.; Trautwein, A. X. Mössbauer Spectroscopy and Transition Metal Chemistry; Springer Verlag: Berlin, 2011.
59. Jablonskyte, A.; Wright, J. A.; Fairhurst, S. A.; Peck, J. N. T.; Ibrahim, S. K.; Oganesyan, V. S.; Pickett, C. J. J. Am. Chem. Soc. 2011, 133, 18606-18609
60. Mulder, D. W.; Boyd, E. S.; Sarma, R.; Lange, R. K.; Endrizzi, J. A.; Broderick, J. B.; Peters, J. W. Nature 2010, 465, 248-251
61. Reijerse, E.; Lendzian, F.; Isaacson, R.; Lubitz, W. J. Magn. Reson. 2012, 214, 237-243
62. Stoll, S.; Schweiger, A. J. Magn. Reson. 2006, 178, 42-55
63. APEX2, version 2009.7-0; Bruker AXS, Inc.: Madison, WI, 2007.
64. SAINTPLUS: Program for Reduction of Area Detector Data, version 6.63; Bruker AXS Inc.: Madison, WI, 2007.
65. Sheldrick, G. M. SADABS: Program for Absorption Correction of Area Detector Frames; Bruker AXS Inc.: Madison, WI, 2001.
66. Sheldrick, G. M. SHELXS-97: Program for Crystal Structure Solution; Universität Göttingen: Göttingen, Germany, 1997.
67. Sheldrick, G. M. SHELXL-97: Program for Crystal Structure Refinement; Universität Göttingen: Göttingen, Germany, 1997.
68. Macrae, C. F.; Edgington, P. R.; McCabe, P.; Pidcock, E.; Shields, G. P.; Taylor, R.; Towler, M.; van de Streek, J. J. Appl. Crytsallogr. 2006, 39, 453-457
69. Gaussian 09, Revision A.1: Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian, Inc., Wallingford CT, 2009.
70. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654
71. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036
72. Hay, P. J. J. Chem. Phys. 1977, 66, 4377-4384
73. Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062-1065
74. AMPAC 9, Semichem, Inc., 12456 W 62nd Terrace, Suite D, Shawnee, KS 66216, 1992- 2008.
75. Andersson, M. P.; Uvdal, P. J. Phys. Chem. A 2005, 109, 2937-2941