Probing ligand effects on the redox energies of [4Fe - 4S] clusters using broken-symmetry density functional theory

Journal of Physical Chemistry A

Volumn 113, Issue 19, 2009, Pages 5671-5676

  Niu, Shuqiang ^a   Ichiye, Toshiko ^a  

^a GEORGETOWN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIBONDING; BASIS SET EFFECTS; BROKEN SYMMETRY; CHEMICAL BONDINGS; COMPUTATIONAL STUDIES; COVALENCY; D ORBITALS; DFT CALCULATION; ELECTROCHEMICAL REDOX; ELECTRON DETACHMENT ENERGIES; ELECTRON-DONATING; ENVIRONMENTAL PERTURBATIONS; GASPHASE; IRON-SULFUR CLUSTERS; IRON-SULFUR PROTEINS; LIGAND EFFECT; NATURAL BOND ORBITAL ANALYSIS; PES EXPERIMENTS; REDOX PROPERTY; REDUCTION POTENTIAL; TERMINAL LIGANDS; UNDERLYING FACTORS;

ABSORPTION SPECTROSCOPY; CHEMICAL BONDS; GAS ABSORPTION; IRON COMPOUNDS; LIGANDS; OXIDATION; PHOTOELECTRON SPECTROSCOPY; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; PROBABILITY DENSITY FUNCTION; PROTEINS; REDUCTION; SULFUR; SULFUR COMPOUNDS; X RAY PHOTOELECTRON SPECTROSCOPY; X RAY SPECTROSCOPY;

DENSITY FUNCTIONAL THEORY;

IRON; IRON SULFUR PROTEIN; LIGAND; SOLVENT; SULFUR;

ARTICLE; CHEMISTRY; ELECTRON; GAS; OXIDATION REDUCTION REACTION; QUANTUM THEORY; THERMODYNAMICS;

ELECTRONS; GASES; IRON; IRON-SULFUR PROTEINS; LIGANDS; OXIDATION-REDUCTION; QUANTUM THEORY; SOLVENTS; SULFUR; THERMODYNAMICS;

EID: 66149114807     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp809446q     Document Type: Article

References (34)

1. Beinert, H.; Holm, R. H.; Münck, E. Science 1997, 277, 263.
2. Beinert, H. J. Biol. Inorg. Chem. 2000, 5, 2.
3. Ichiye, T. Computational Studies of Redox Potentials of Electron Transfer Proteins. In Simulation and Theory of Electrostatic Interactions in Solution: Computational Chemistry, Biophysics, and Aqueous Solutions, Proceedings of the AIP, Santa Fe, New Mexico, June 1999; Pratt, L. R., Hummer, G., Eds.; AIP: Melville, NY, 1999; Vol. 492, p 431.
4. Ichiye, T. Simulations of Electron Transfer Proteins. In Computational Biochemistry and Biophysics; Becker, O. M., MacKerell, A. D., Jr., Roux, B., Watanabe, M., Eds.; Marcel Dekker: New York, 2001; p 393.
5. Wang, X.-B.; Niu, S.-Q.; Yang, X.; Ibrahim, S. K.; Pickett, C. J.; Ichiye, T.; Wang, L.-S. J. Am. Chem. Soc. 2003, 125, 14072.
6. Solomon, E. I.; Hedman, B.; Hodgson, K. O.; Dey, A.; Szilagyi, R. K. Coord. Chem. Rev. 2005, 249, 97.
7. Noodleman, L.; Case, D. A. Density-Functional Theory of Spin Polarization and Spin Coupling in Iron - Sulfur Clusters. In Advances in Inorganic Chemistry; Cammack, R., Ed.; Academic Press: San Diego, 1992; Vol. 38, p 423.
8. Noodleman, L.; Peng, C. Y.; Case, D. A.; Mouesca, J. M. Coord. Chem. Rev. 1995, 144, 199.
9. Niu, S.-Q.; Nichols, J. A.; Ichiye, T. J. Chem. Theory Comput. 2009, in press.
10. Yang, X.; Niu, S.; Ichiye, T.; Wang, L.-S. J. Am. Chem. Soc. 2004, 126, 15790.
11. Niu, S.-Q.; Wang, X.-B.; Yang, X.; Wang, L.-S.; Ichiye, T. J. Phys. Chem. A 2004, 108, 6750.
12. Dey, A.; Francis, E. J.; Adams, M. W. W.; Babini, E.; Takahashi, Y.; Fukuyama, K.; Hodgson, K. O.; Hedman, B.; Solomon, E. I. Science 2007, 318, 1464.
13. Glaser, T.; Bertini, I.; Moura, J. J. G.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. J. Am. Chem. Soc. 2001, 123, 4859.
14. Glaser, T.; Rose, K.; Shadle, S. E.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. J. Am. Chem. Soc. 2001, 123, 442.
15. Dey, A.; Glaser, T.; Couture, M. M. J.; Eltis, L. D.; Holm, R. H.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. J. Am. Chem. Soc. 2004, 126, 8320.
16. Dey, A.; Roche, C. L.; Walters, M. A.; Hodgson, K. O.; Hedman, B.; Solomon, E. I. lnorg. Chem. 2005, 44, 8349.
17. Solomon, E. I.; Basumallick, L.; Chen, P.; Kennepohl, P. Coord. Chem. Rev. 2005, 249, 229.
18. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, U.K., 1989.
19. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
20. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785.
21. Rassolov, V.; Pople, J. A.; Ratner, M.; Windus, T. L. J. Chem. Phys. 1998, 109, 1223.
22. Francl, M. M.; Petro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654.
23. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
24. Mouesca, J. M.; Chen, J. L.; Noodleman, L.; Bashford, D.; Case, D. A. J. Am. Chem. Soc. 1994, 116, 11898.
25. Berkowitz, J.; Ellison, G. B.; Gutman, D. J. Phys. Chem. 1994, 98, 2744.
26. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
27. Straatsma, T. P.; Aprà, E.; Windus, T. L.; Bylaska, E. J.; de Jong, W.; Hirata, S.; Valiev, M.; Hackler, M.; Pollack, L.; Harrison, R.; Dupuis, M.; Smith, D. M. A.; Nieplocha, J.; V., T.; Krishnan, M.; Auer, A. A.; Brown, E.; Cisneros, G.; Fann, G.; Früchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J.; Tsemekhman, K.; Wolinski, K.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T.; Niu, S.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wong, A.; Zhang, Z., NWChem: A Computational Chemistry Package for Parallel Computers, version 4.6; Pacific Northwest National Laboratory: Richland, Washington, 2004.
28. Black, G.; Didier, B.; Elsethagen, T.; Feller, D.; Gracio, D.; Hackler, M.; Havre, S.; Jones, D.; Jurrus, E.; Keller, T.; Lansing, C.; Matsumoto, S.; Palmer, B.; Peterson, M.; Schuchardt, K.; Stephan, E.; Taylor, H. T., G.; Vorpagel, E.; Windus, T.; Winters, C. Ecce: A Problem Solving Environment for Computational Chemistry, software version 3.2.1; Pacific Northwest National Laboratory: Richland, Washington, 2004.
29. Niu, S.-Q.; Wang, X.-B.; Nichols, J. A.; Wang, L.-S.; Ichiye, T. J. Phys. Chem. A 2003, 107, 2898.
30. Yang, X.; Wang, X.-B.; Wang, L.-S.; Niu, S.; Ichiye, T. J. Chem. Phys. 2003, 119, 8311.
31. 2- are from private communication with Prof. Solomon and experimental intensity of ref 15.
32. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
33. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.
34. Cramer, C. J. Essentials of Computational Chemistry: Theories and Models, 2nd ed.; Wiley: Chichester, U.K., 2004.