Electronic Structure, Magnetic Properties, ESR, and Optical Spectra for 2-Fe Ferredoxin Models by LCAO-Xα Valence Bond Theory

Journal of the American Chemical Society

Volumn 106, Issue 8, 1984, Pages 2316-2327

  Baerends, Evert Jan ^a   Noodleman, Louis ^b  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b UNIVERSITY OF WASHINGTON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIOCHEMISTRY;

PROTEINS;

EID: 0021408283     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja00320a017     Document Type: Article

References (98)

1. “Iron-Sulfur Proteins”; Lovenberg, W., Ed., Academic Press; New York, 1973; Vol. 1;
2. “Iron-Sulfur Proteins” 1973; Vol. 2;
3. “Iron-Sulfur Proteins” 1977; Vol. 3.
4. Lehninger, A. L. “Biochemistry”, 2nd ed.; Worth: New York, 1975; pp 488–498, 525–529, 604–606.
5. Orme-Johnson, W. H.; Davis, L. C. “Iron-Sulfur Proteins”, Vol. 3, pp 15–60.
6. Beinert, H. “Iron-Sulfur Proteins”, Vol. 3, pp 61–100.
7. Mortenson, E. L.; Nakos, G. “Iron-Sulfur Proteins”, Vol. 1, pp 37–64.
8. Yocum, C. F.; Seedow, J. N.; Pietro, A. S. “Iron-Sulfur Proteins”, Vol. 1, pp 111–127.
9. Gibson, J. F.; Hall, A. O.; Thornley, J. H. M.; Watley, F. R. Proc. Natl. Acad. Sci. U.S.A. 1966, 56, 987.
10. Dunham, W. R.; Bearden, A. J.; Salmeen, I. T.; Palmer, G.; Sands, R. H.; Orme-Johnson, W. H.; Beinert H. Biochem. Biophys. Acta 1971, 253, 134.
11. Munck, E.; Debrunner, P. G.; Tsibris, J. C. M.; Gunsalus, I. C. Biochemistry 1972, 11, 885.
12. Palmer, G.; Dunham, W. R.; Fee, J. A.; Sands, R. H.; Izuka, T.; Yonetani, T. Biochim. Biophys. Acta 1971, 245, 201.
13. Eaton, W. A.; Palmer, G.; Fee, J. A.; Kimura, T.; Lovenberg, W. Proc. Natl. Acad. Sci. U.S.A. 1971, 68, 3015.
14. Tsukihara, T.; Fukuyama, K.; Tahara, H.; Katsube, Y.; Matsuura, Y.; Tanaka, N.; Kakudo, M.; Wada, K.; Matsubara, H. J. Biochem. 1978, 84, 1645.
15. Adman, E.; Watenpaugh, K. D.; Jensen, L. H. Proc. Natl. Acad. Sci. U.S.A. 1975, 72, 4854.
16. Carter, C. W. “Iron-Sulfur Proteins”, Vol. 3, pp 157–204.
17. Sands, R. H.; Dunham, W. R. Q. Rev. Biophys. 1975, 4, 443.
18. Gillum, W. O.; Frankel, R. B.; Foner, S.; Holm, R. H. Inorg. Chem. 1976, 15, 1095.
19. Mayerle, J. J.; Denmark, S. E.; De Pamphilis, B. V.; Ibers, J. A.; Holm, R. H. J. Am. Chem. Soc. 1975, 97, 1032.
20. Holm, R. H. Acc. Chem. Res. 1977, 10, 427.
21. Stout, C. D.; Ghosh, D.; Pattabhi, V.; Robbins, A. H. J. Biol. Chem. 1980, 2JJ, 1797.
22. Emptage, M. H.; Kent, T. A.; Huynh, B. H.; Rawlings, J.; Orme-Johnson, W. H.; Munck, E. J. Biol. Chem. 1793.
23. Bertrand, P.; Gayda, J. P. Biochem. Biophys. Acta 1979, 579, 107.
24. Bair, B. A.; Goddard, W. A., III. J. Am. Chem. Soc. 1978, 100, 5669.
25. Norman, J. G., Jr.; Jackets, S. C. J. Am. Chem. Soc. 1975, 97, 3833.
26. Norman, J. G., Jr.; Kalbacher, B. J.; Jackels, S. C. J. Chem. Soc., Chem. Commun. 1978, 1027.
27. Yang, C. Y.; Johnson, K. H.; Holm, R. H.; Norman, J. G., Jr. J Am. Chem. Soc. 1975, 97, 6596.
28. Geurts, P. J. M.; Gosselink, J. W.; van der Avoird, A.; Baerends, E. J.; Snijders, J. G. Chem. Phys. 1980, 46, 133.
29. Norman, J. G., Jr.; Ryan, P. B.; Noodleman, L. J. Am. Chem. Soc. 1980, 102, 4279.
30. Aizman, A.; Case, D. A. J. Am. Chem. Soc. 1982, 104, 3269.
31. Andrews, P. T.; Johnson, C. E.; Wallbank, B.; Cammack, R.; Hall, D. O.; Rao, K. K. Biochem. J. 1975, 149, 471.
32. Noodleman, L. J. Chem. Phys. 1981, 74, 5737.
33. Lowdin, P. O. Rev. Mod. Phys. 1962, 34, 80.
34. Rev. Mod. Phys. 520.
35. Phys. Rev. 1955, 97, 1509.
36. Nesbet, R. K. Phys. Rev. 1961, 122, 1497.
37. Phys. Rev. 1964, A135, 460.
38. Ann. Phys. 1958, 3, 397.
39. Ann. Phys. 1958, 4, 87.
40. Anderson, P. W. In “Solid State Physics”; Seitz, F., Turnbull, D., Eds.; Academic Press: New York, 1963; Vol. 14, pp 99–214.
41. Phys. Rev. 1959, 115, 2.
42. Hay, P. J.; Thibault, G. C.; Hoffman, R. J. Am. Chem. Soc. 1975, 97, 4884.
43. Ginsberg, A. P. Inorg. Chim. Acta Rev. 1971, 7, 45.
44. Martin, R. L. J. Chem. Phys. 1981, 74, 1852.
45. Broer-Braam, R. Ph.D. Thesis, 1981, University of Groningen, The Netherlands
46. King, H. F.; Stanton, R. E.; Kim, H.; Wyatt, R. E.; Parr, R. G. J. Chem. Phys. 1967, 47, 1936.
47. Amos, A. T.; Hall, G. G. Proc. R. Soc. London, Ser. A 1961, A263, 483.
48. Jackels, C. F.; Davidson, E. R. J. Chem. Phys. 1976, 64, 2908.
49. Noodleman, L.; Norman, J. G., Jr. J. Chem. Phys. 1979, 70, 4903.
50. Hay, P. J. J. Am. Chem. Soc. 1978, 100, 2897.
51. Benard, M. J. Chem. Phys. 1979, 71, 2546.
52. Jonkers, G.; de Lange, C. A.; Noodleman, L.; Baerends, E. J. Mol. Phys. 1982, 46, 609.
53. Robin, M. B.; Day, P. Adv. Inorg. Chem. Radiochem. 1967, 10, 247.
54. Allen, G. C.; Hush, N. S. Prog. Inorg. Chem. 1967, 8, 357.
55. Hush, N, S. Prog. Inorg. Chem. 391.
56. Beattie, J. K.; Hush, N. S.; Taylor, P. R. Inorg. Chem. 1976, 15, 992.
57. Citrin, P. H.; Ginsberg, A. P. J. Am. Chem. Soc. 1981, 103, 3673.
58. Wong, K. Y.; Schatz, P. N. Prog. Inorg. Chem. 1981, 28, 369.
59. De Loth, P.; Cassoux, P.; Daudey, J. P.; Malrieu, J. P. J. Am. Chem. Soc. 1981, 103, 4007.
60. Goodgame, M. M.; Goddard, W. W., III. J. Phys. Chem. 1981, 85, 215.
61. Phys. Rev. Lett. 1982, 48, 135.
62. Baerends, E. J.; Ros, P. Int. J. Quantum Chem. Symp. 1978, 12, 169.
63. Snijders, J. G.; Vernooijs, P.; Baerends, E. J. At. Data Nucl. Data Tables 1981, 26, 483.
64. Ziegler, T.; Rauk, A. Theor. Chim. Acta 1977, 46, 1.
65. Slater, J. C. Adv. Quantum Chem. 1971, 6, 1.
66. Geurts, P. J. M.; Bouten, P. C. P.; van der Avoird, A. J. Chem. Phys. 1980, 73, 1306.
67. Carrington, A.; McLachlan, A. D. “Introduction to Magnetic Resonance”; Harper Int. Ed.; New York, London, Tokyo, 1969.
68. Ludwig, G. W.; Woodburg, H. H. Phys. Rev. 1960, 117, 1286.
69. Ziegler, T.; Rauk, A.; Baerends, E. J. Chem. Phys. 1976, 16, 209.
70. Adzamli, I. K.; Kim, H. O. W.; Sykes, A. G.; Buxton, G. V. J. Inorg. Biochem. 1982, 16, 311.
71. Fukuyama, K.; Hase, T.; Mat- sumoto, S.; Tsukihara, T.; Katsube, Y.; Tanaka, N.; Kakudo, M.; Wada, K.; Matsubara, H. Nature (London) 1980, 286, 522
72. Palmer, G. “Iron-Sulfur Proteins”, Vol. 2, pp 285–325.
73. Adar, F.; Blum, H.; Leigh, J. S., Jr.; Ohnishi, T.; Salerno, J. FEBS Lett. 1977, 84, 214.
74. Blum, H.; Adar, F.; Salerno, J. C.; Leigh, J. S., Jr. Biochem. Biophys. Res. Commun. 1977, 77, 650.
75. Upton, T. H.; Goddard, W. A., III. J. Am. Chem. Soc. 1978, 100, 5659.
76. Van Dam, H.; Stufkens, D. J.; Oskam, A. J. Electron Spectrosc. Relat. Phenom. 1980, 21, 47.
77. Van Dam, H.; Louwen, J. N.; Oskam, A. J. Electron Spectrosc. Relat. Phenom. 1980, 21, 57.
78. Post, D.; Baerends, E. J. Chem. Phys. Lett. 1982, 86, 176.
79. Cox, P.; Benard, M.; Veillard, A. Chem. Phys. Lett. 1982, 87, 159.
80. Newton, M. D. Chem. Phys. Lett. 1982, 90, 291.
81. Messmer, R. P.; Caves, T. C.; Kao, C. M. Chem. Phys. Lett. 1982, 90, 296.
82. Petersson, L.; Cammack, R.; Rao, K. K. Biochim. Biophys. Acta 1980, 622, 18.
83. Holm, R. H.; Ibers, J. A. “Iron-Sulfur Proteins”, Vol. 3, pp 206–281.
84. Cammack, R.; Dickson, D. P. E.; Johnson, C. E. “Iron-Sulfur Proteins”, Vol. 3, pp 283–330.
85. Dickson, D. P. E.; Johnson, C. E.; Thompson, C. L.; Cammack, R.; Evan, M. C. W.; Hall, D. O.; Rao, K. K.; Weser, U. J. Phys. (Paris) 1974, 35, C6-343.
86. Cotton, F. A.; Wilkinson, G. “Advanced Inorganic Chemistry”, 3rd ed.; Interscience: New York, 1972; p 113.
87. Hoggins, J. T.; Steinfink, F. I. Inorg. Chem. 1976, 15, 1682.
88. Westheimer, F. H.; Kirkwood, J. G. J. Chem. Phys. 1938, 6, 513.
89. Cannon, R. D. Chem. Phys. Lett. 1977, 49, 299.
90. Wilk, L.; Vosko, S. H. Phys. Rev. A 1977, 15, 1839.
91. McGarvey, B. R. In “Transition Metal Chemistry”; Carlin, R. L., ed. Marcel Dekker: New York, 1966; Vol. 3, pp 90–201.
92. Cox, P. A. Chem. Phys. Lett. 1980, 69, 340.
93. Rawlings, J.; Siiman, O.; Gray, H. B. Proc. Natl. Acad. Sci. U.S.A. 1974, 71, 125.
94. Palmer, G.; Brintzinger, H.; Estabrook, R. W. Biochemistry 1967, 7, 1658.
95. Heller, E. J. Acc. Chem. Res. 1981, 14, 368.
96. Lee, S. Y.; Heller, E. J. J. Chem. Phys. 1979, 71, 4777.
97. Eaton, W. A.; Lovenberg, W. “Iron-Sulfur Proteins”, Vol. 2, pp 131–162.
98. Mitchell, P. Biol. Rev. Cambridge Philos. Soc. 1966, 41, 445.