Electronic Structure of a Transient Histidine Radical in Liquid Aqueous Solution: EPR Continuous-Flow Studies and Density Functional Calculations

Journal of Physical Chemistry A

Volumn 103, Issue 9, 1999, Pages 1283-1290

  Lassmann, Günter ^a   Eriksson, Leif A ^b   Himo, Fahmi ^c   Lendzian, Friedhelm ^a   Lubitz, Wolfgang ^a  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

^b UPPSALA UNIVERSITY   (Sweden)

^c STOCKHOLM UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001749127     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9843454     Document Type: Article

References (59)

1. Sjöberg, B. M.; Reichard, P.; Gräslund, A.; Ehrenberg, A. J. Biol. Chem. 1978, 253, 6863.
2. Gräslund, A.; Sahlin, M. Annu. Rev. Biophys. Biomol. Struct. 1996, 25, 259.
3. Dietz, R.; Nastaincyk, W.; Ruf, N. H. Eur. J. Biochem. 1988, 171, 321.
4. Berry, B. A. Photochem. Photobiol. 1993, 57, 179.
5. Whittaker, M. M.; Whittaker, J. W. J. Biol. Chem. 1990, 265, 9610.
6. Kim, S.; Sancar, A.; Essenmacher, C.; Babcock, G. T. Proc. Natl. Acad. Sci. U.S.A. 1993, 90, 8023.
7. Huyett, J. E.; Doan, P. E.; Gurbiel, R.; Houseman, A. L. P.; Sivaraja, M.; Goodin, D. B.; Hoffmann, B. M. J. Am. Chem. Soc. 1995, 117, 9033.
8. Wagner, A. F. V.; Frey, M.; Neugebauer, F. A.; Schäfer, W.; Knappe, J. Proc. Natl. Acad. Sci. U.S.A. 1992, 89, 996.
9. Mulliez, E.; Fontecave, M.; Gaillard, J.; Reichard, P. J. Biol. Chem. 1993, 268, 2296.
10. Mao, S. S.; Yu, G. X.; Chalfoun, D.; Stubbe, J. Biochemistry 1992, 31, 9752.
11. Sjöberg, B. M. Nucleic Acids and Molecular Biology; Eckstein, F., Lilley, D. M. J., Eds.; Springer: Berlin, Heidelberg, 1995; Vol. 9, pp 192-221.
12. Rao, P. S.; Simic, M.; Hayon, E. J. Phys. Chem. 1975, 79, 1260.
13. Boussac, A.; Zimmermann, J. L.; Rutherford, A. W.; Lavergne, J. Nature 1990, 347, 303.
14. Zimmermann, J. L.; Boussac, A.; Rutherford, A. W. Biochemistry 1993, 32, 4831.
15. Tang, X. S.; Diner, B. A.; Larsen, B. S.; Gilchrist, M.L., Jr.; Lorigan, G. A.; Britt, R. D. Proc. Natl. Acad. Sci. U.S.A. 1994, 91, 704.
16. Tang, X. S.; Randall, D. W.; Force, D. E.; Diner, B. A.; Britt, R. D. J. Am. Chem. Soc. 1996, 118, 7638.
17. Lendzian, F.; Sahlin, M.; MacMillan, F.; Bittl, R.; Fiege, R; Pötsch, S.; Sjöberg, B.-M.; Gräslund, A.; Lubitz, W.; Lassmann, G. J. Am. Chem. Soc. 1996, 118, 8111.
18. Pötsch, S.; Lendzian, F.; Ingemarson, R; Hörnberg, A.; Thelander, L.; Lubitz, W.; Lassmann, G.; Gräslund, A. J. Biol. Chem., submitted for publication.
19. Brabek, V.; Mornstein, V. Biophys. Chem. 1980, 12, 159.
20. Ngo, F. Q.; Budzinski, E. E.; Box, H. C. J. Chem. Phys. 1974, 60, 3373.
21. Box, H. C.; Freund, H. G.; Lilga, K. T. J. Chem. Phys. 1967, 46, 2130.
22. Westhof, E.; Flossmann, W.; Müller, A. Int. J. Radiat. Biol. 1975, 27, 51.
23. Lamotte, B.; Gloux, P. J. Chem. Phys. 1973, 59, 3365.
24. Samuni, A.; Neta, P. J. Phys. Chem. 1973, 77, 1629.
25. Schmidt, J.; Borg, D. Radiat. Res. 1976, 65, 220.
26. Paul, H.; Fischer, H. Ber. Bunsen-Ges. Phys. Chem. 1969, 73, 972.
27. Czapski, G. J. Phys. Chem. 1971, 75, 2957.
28. Czapski, G.; A. Samuni, A.; Meisel, D. J. Phys. Chem. 1971, 75, 3271.
29. Fiege, R. Dissertation, Technical University of Berlin, 1997.
30. Malkin, V. G.; Malkina, O. L.; Eriksson, L. A.; Salahub, D. R. In Theoretical and Computational Chemistry, Vol 2, Modern Density Functional Theory-A Tool for Chemistry; Politzer, P., Seminario, J. M., Eds.; Elsevier: New York, 1995; pp 273-347.
31. Barone, V. In Recent Advances in Density Functional Theory, Part 1; Chong, D. P., Ed.; World Scientific: Singapore, 1995; pp 287-334. Engels, B.; Eriksson, L. A.; Lunell, S. Adv. Quantum Chem. 1996, 27, 297.
32. Barone, V. In Recent Advances in Density Functional Theory, Part 1; Chong, D. P., Ed.; World Scientific: Singapore, 1995; pp 287-334. Engels, B.; Eriksson, L. A.; Lunell, S. Adv. Quantum Chem. 1996, 27, 297.
33. Slater, J. C. Quantum Theory of Molecules and Solids; McGraw- Hill: New York, 1974. Becke, A. D. Phys. Rev. 1988, A38, 3098. Vosko, S. H.; Wilk, L.; Nusiar, M. Can. J. Phys. 1980, 58, 1200. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
34. Slater, J. C. Quantum Theory of Molecules and Solids; McGraw- Hill: New York, 1974. Becke, A. D. Phys. Rev. 1988, A38, 3098. Vosko, S. H.; Wilk, L.; Nusiar, M. Can. J. Phys. 1980, 58, 1200. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
35. Slater, J. C. Quantum Theory of Molecules and Solids; McGraw- Hill: New York, 1974. Becke, A. D. Phys. Rev. 1988, A38, 3098. Vosko, S. H.; Wilk, L.; Nusiar, M. Can. J. Phys. 1980, 58, 1200. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
36. Slater, J. C. Quantum Theory of Molecules and Solids; McGraw- Hill: New York, 1974. Becke, A. D. Phys. Rev. 1988, A38, 3098. Vosko, S. H.; Wilk, L.; Nusiar, M. Can. J. Phys. 1980, 58, 1200. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
37. Slater, J. C. Quantum Theory of Molecules and Solids; McGraw- Hill: New York, 1974. Becke, A. D. Phys. Rev. 1988, A38, 3098. Vosko, S. H.; Wilk, L.; Nusiar, M. Can. J. Phys. 1980, 58, 1200. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
38. Perdew, J. P.; Wang, Y. Phys. Rev. B 1986, 33, 8800. Perdew, J. P. Phys. Rev. B 1986, 33, 8822. Perdew, J. P. Phys. Rev. 1986, 34, 7406.
39. Perdew, J. P.; Wang, Y. Phys. Rev. B 1986, 33, 8800. Perdew, J. P. Phys. Rev. B 1986, 33, 8822. Perdew, J. P. Phys. Rev. 1986, 34, 7406.
40. Perdew, J. P.; Wang, Y. Phys. Rev. B 1986, 33, 8800. Perdew, J. P. Phys. Rev. B 1986, 33, 8822. Perdew, J. P. Phys. Rev. 1986, 34, 7406.
41. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Peterson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Pang, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; DeFrees, D. J.; Baker, J.; Stewart, J. P.; Head- Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94; Gaussian Inc.: Pittsburgh, PA, 1995.
42. St-Amant, A.; Salahub, D. R. Chem. Phys. Lett. 1990, 169, 387. St-Amant, A. Ph.D. Thesis, Univ. de Montreal, 1991. Salahub, D. R.; Fournier, R.; Mlynarski, P.; Papai, I.; St-Amant, A.; Ushio, J. In Density- Functional Methods in Chemistry; Labanowski, J., Andzelm, J., Eds.; Springer-Verlag: New York, 1993; pp 77-100.
43. St-Amant, A.; Salahub, D. R. Chem. Phys. Lett. 1990, 169, 387. St-Amant, A. Ph.D. Thesis, Univ. de Montreal, 1991. Salahub, D. R.; Fournier, R.; Mlynarski, P.; Papai, I.; St-Amant, A.; Ushio, J. In Density- Functional Methods in Chemistry; Labanowski, J., Andzelm, J., Eds.; Springer-Verlag: New York, 1993; pp 77-100.
44. St-Amant, A.; Salahub, D. R. Chem. Phys. Lett. 1990, 169, 387. St-Amant, A. Ph.D. Thesis, Univ. de Montreal, 1991. Salahub, D. R.; Fournier, R.; Mlynarski, P.; Papai, I.; St-Amant, A.; Ushio, J. In Density- Functional Methods in Chemistry; Labanowski, J., Andzelm, J., Eds.; Springer-Verlag: New York, 1993; pp 77-100.
45. Eriksson, L. A. Mol. Phys. 1997, 91, 827.
46. Eriksson, L. A.; Himo, F.; Siegbahn, P. E. M.; Babcock, G. T. J. Phys. Chem. A 1997, 101, 9496.
47. Wetmore, S. D.; Himo, F.; Boyd, R. J.; Eriksson, L. A. J. Phys. Chem. B 1998, 102, 7484.
48. Fischer, H. Ber. Bunsen-Ges. Phys. Chem. 1967, 71, 685.
49. Norman, R. O. C.; West, P. R. J. Chem. Soc. B (Phys. Org.) 1969, 389.
50. Hellwege, K. H. Landolt-Börnstein: Numerical Data and Functional Relationships in Science and Technology, Group II, Vol. 9, Magnetic Properties of Free Radicals; Springer-Verlag: New York, 1979; Part c2, pp 8-25.
51. Himo, F.; Eriksson, L. A. J. Phys. Chem. B 1997, 101, 9811.
52. Wertz, J. G.; Bolton, J. R. Electron Spin Resonance; Chapman and Hall: New York, 1986.
53. Bender, C. J.; Sahlin, M.; Babcock, G. T.; Barry, B. A.; Chandrashekar, T. K.; Salowe, S. P.; Stubbe, J.; Lindström, B.; Peterson, L.; Ehrenberg, A.; Sjöberg, B. M. J. Am. Chem. Soc. 1989, 111, 8076.
54. Sealy, R. C.; Harman, L.; West, P. R.; Mason, R. P. J. Am. Chem. Soc. 1985, 107, 3401.
55. Himo, F.; Gräslund, A.; Eriksson, L. A. Biophys. J. 1997, 72, 1556.
56. Himo, F.; Eriksson, L. A. J. Chem. Soc., Perkin Trans. 2, 1997, 305.
57. Choi, C. H.; Kertzesz, M.; Karpfen, A. Chem. Phys. Lett. 1997, 276, 266.
58. Uchida, K.; Kawakishi, S. J. Biol. Chem. 1994, 269, 2405.
59. Berthomieu, C.; Boussac, A. Biospectroscopy 1995, 1, 187.