Computational chemistry of modified [MFe3S4] and [M2Fe2S4] clusters: Assessment of trends in electronic structure and properties

Journal of Physical Chemistry A

Volumn 112, Issue 50, 2008, Pages 12829-12841

  Jensen, Kasper P ^a   Ooi, Bee Lean ^a   Christensen, Hans E M ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

CHROMIUM; COBALT; COBALT COMPOUNDS; COPPER; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MAGNETIC PROPERTIES; MANGANESE; MOLECULAR BIOLOGY; PALLADIUM; REDOX REACTIONS; SPIN DYNAMICS; STRUCTURAL METALS; SULFUR; VANADIUM COMPOUNDS; ZINC;

COMPUTATIONAL CHEMISTRIES; COPPER PROTEINS; CROSS OVERS; IRON CLUSTERS; LOCAL SITES; MEAN ABSOLUTE ERRORS; METAL SUBSTITUTIONS; MOLECULAR EVOLUTIONS; MOLECULAR SYSTEMS; OXIDATION STATES; REDOX ACTIVITIES; REDUCTION POTENTIALS; REORGANIZATION ENERGIES; SPIN COUPLINGS; SPIN STATES; STRUCTURE AND PROPERTIES; SUBSTITUTED CLUSTERS; SULFUR CLUSTERS;

MANGANESE COMPOUNDS;

EID: 58149164886     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8014782     Document Type: Article

References (58)

1. Beinert, H.; Holm, R. H.; Münck, E. Science 1997, 277, 653-659.
2. Johnson, M. K.; Smith, A. D. In Encyclopedia of Inorganic Chemistry, 2nd ed.: King. B. B.. Ed.: 2005.
3. Rees, D. C.; Howard, J. B. Science 2003, 300, 929-931.
4. Johnson. M. K.; Duderstadt, R. E.; Duin, E. C. Adv. Inorg. Chem. 1999, 47, 1-82.
5. Emptage, M. H.; Kent, T. A.; Huynh, B. H.; Rawlings, J.; Orme- Johnson, W. H.; Miinck, E. J. Biol. Chem. 1980, 255, 1793-1796.
6. Kent, T. A.; Huynh. B. H.; Münck. E. Proc. Natl. Acad. Sci. U.S.A. 1980, 77, 6574-6576.
7. Siegbahn, P. E. M. Adv. Chem. Phys. 1996, 93, 333-387.
8. Ziegler. T. Chem. Rev. 1991, 91, 651-667.
9. Frenking, G.; Frohlich, N. Chem. Rev. 2000, 100, 717-774.
10. Jensen. K. P.; Roos, B. O.; Ryde, U. J. Chem. Phys. 2007, 126, 014103.
11. Siegbahn, P. E. M.; Blomberg, M. R. A. Chem. Rev. 2000, 100, 421-437.
12. Siegbahn, P. E. M. J. Biol. Inorg. Chem. 2006, 11, 695-701.
13. Jensen, K. P. J. Inorg. Biochem. 2006, 100, 1436-1439.
14. Harrison, J. F. Chem. Rev. 2000, 100, 679-716.
15. Neese. F. J. Biol. Inorg. Chem. 2006, 11, 702-711.
16. Jensen, K. P.; Ryde. U. J. Phys. Chem. A 2003, 107, 7539-7545.
17. Jensen. K. P.; Ryde, U. Mol. Phys. 2003, 13, 2003-2018.
18. Jensen, K. P.; Ryde, U. J. Biol. Chem. 2004, 279, 14561-14569.
19. Jensen, K. P.; Roos, B. O.; Ryde, U. J. Inorg. Biochem. 2005, 99, 45-54.
20. Jensen, K. P. J. Inorg. Biochem. 2008, 102, 87-100.
21. Jensen. K. P.; Ooi, B. L.; Christensen, H. E. M. Inorg. Chem. 2007, 46, 8710-8716.
22. Torres, R. A.; Lovell, T.; Noodleman, L.; Case, D. A. J. Am. Chem. Soc. 2003, 125,. 1923-1936.
23. Kennepohl, P.; Solomon, E. I. Inorg. Chem. 2003, 42, 689-695.
24. Dey, A.; Glaser, T.; Moura, J. J.-G.; Holm, R. H.; Hedman, B.; Hodgson, K. O.; Solomon, E. I. J. Am. Chem. Soc. 2004, 126, 16868-16878.
25. Mouesca. J.-M.; Chen, J. L.; Noodleman. L.; Bashford. D.; Case. D. A. J. Am. Chem. Soc. 1994, 116, 11898-11914.
26. Stephens, P. J.; Jollie, D. R.; Warshel, A. Chem. Rev. 1996, 96, 2491-2513.
27. Sigfridsson. E.; Olsson. M. H. M.; Rvde, U. Inorg. Chem. 2001, 40, 2509-2519.
28. Sigfridsson, E.; Olsson, M. H. M.; Ryde, U. J. Phys. Chem. B 2001, 105, 5546-5552.
29. Kennepohl, P.; Solomon, E. I. Inorg. Chem. 2003, 42, 696-708.
30. Machonkm. T. E.; Westler, W. M.; Marklev. J. L. Inorg. Chem. 2005, 44, 779-797.
31. Noodleman, L.; Case, D. A.; Aizman, A. J. Am. Chem. Soc. 1988, 110, 1001-1005.
32. Noodleman, L.; Norman, J. G. J. Chem. Phys. 1979, 70, 4903-4906.
33. Noodleman, L.; Lovell, T.; Liu. T.; Himo, F.; Torres, R. A. Curr. Opin. Chem. Biol 2002, 6, 259-273.
34. Noodleman. L.; Peng, C. Y.; Case. D. A.; Mouesca, J.-M. Coord. Chem. Rev. 1995, 144,. 199-244.
35. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
36. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824.
37. Alrichs. R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165-169.
38. Sehäfer, A.; Horn, H.; Ahlriehs. R. J. Chem. Phys. 1992, 97, 2571-2577.
39. Cramer, C. J. Essentials of Computational Chemistry: Theories and Models; John Wiley & Sons: New York, 2002.
40. Grafenstein, J.; Cremer, D. Mol. Phys. 2001, 99, 981-989.
41. Young, D. Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems; Wiley-VCH: New York, 2001: Chapter 27.
42. Klamt, A.; Schüürmann, J. J. Chem. Soc., Perkin Trans. 1993, 2, 799-805.
43. Schäfer. A.; Klamt, A.; Sattel. D.; Lohrenz, J. C. W.; Eckert, F. Phys. Chem. Chem. Phys. 2000, 2, 2187-2193.
44. Honig, B.; Nicholls, A. Science 1995, 268,., 1144-1149.
45. Klamt, A.; Jonas, V.; Burger, T.; Lohrenz. J. C. W. J. Phys. Chem. A 1998, 102, 5074-5085.
46. Reiss, H.; Heller. A. J. Phvs. Chem. 1985, 89, 4207-4213.
47. Davidson, E. R.; Clark, A. E. Int. J. Quantum Chem. 2005, 103,. 1-9.
48. Staples, C. R.; Dhawan, I. K.; Finnegan, M. G.; Dwinell, D. A.; Zhou. Z.-H.; Huang, H.; Verhagen, M. F. J. M.; Adams. M. W. W.; Johnson, M. K. Inorg. Chem. 1997, 36, 5740-5749.
49. Finnegan. M. G.; Conover, R. C.; Park, J.-B.; Zhou, Z.-H.; Adams, M. W. W.; Johnson. M. K. Inorg. Chem. 1995, 34,. 5358-5369.
50. Conover, R. C.; Kowal, A. T.; Fu, W.; Park, J.-B.: Aono, S.; Adams. M. W. W.; Johnson, M. K. J. Biol. Chem. 1990, 265,. 8533-8541.
51. Conover, R. C; Park, J. B.; Adams, M. W. W.; Johnson. M. K. J. Am. Chem. Soc. 1990, 112,. 4562-4564.
52. Butt. J. N.; Armstrong. F. A.; Breton, J.; George, S. J.; Thomson, A. J.; Hatchikian, E. C. J. Am. Chem. Soc. 1991, 113, 6663-6670.
53. Hagen, W. R.; Van den Berg, W. A. M.; Van Dongen, W. M. A. M.; Reijerse, E. J.; Van Kan, P. J. M. J. Chem. Soc, Faraday Trans. 1998, 94, 2969-2973.
54. Venkateswara, P.; Holm, R. H. Chem. Rev 2004, 104, 527-559; Compounds 30 and 31.
55. Zhou, J.; Seott, M. J.; Hu, Z.; Peng, G.; Munck, E.; Holm, R. H. J. Am. Chem. Soc. 1992, 114, 10843-10854.
56. Brereton, P. S.; Verhagen, M. F. J. M.; Zhou, Z. H.; Adams, M. W. W. Biochemistry 1998, 37, 7351-7362.
57. Zhou, J.; Raebiger, J. W.; Crawford, C. A.; Holm, R. H. J. Am. Chem. Soc. 1997, 119, 6242-6250.
58. Marcus, R. A.; Sutin, N. Biochim. Biophys. Acta 1985, 811, 265-322.