Electronic structure, porphyrin core distortion, and fluxional behavior of bis-ligated low-spin iron(II) porphyrinates

Journal of Physical Chemistry A

Volumn 101, Issue 23, 1997, Pages 4202-4207

  Grodzicki, Michael ^a   Flint, Holger ^a   Winkler, Heiner ^a   Walker, F Ann ^b   Trautwein, Alfred X ^a  

^a UNIVERSITY OF LÜBECK   (Germany)

^b University of Arizona ^*  (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000370533     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp963039s     Document Type: Article

References (46)

1. Walker, F. A.; Simonis, U. Iron-Porphyrin Chemistry. In Encyclopedia of Inorganic Chemistry; Berliner, L. J., Reuben, J., Eds.; Plenum: NY, 1993; pp 133-274.
2. Nakamura, M.; Groves, J. T. Tetrahedron 1988, 44, 3225.
3. Walker, F. A.; Simonis, U. J. Am. Chem. Soc. 1991, 113, 8652.
4. Shokhirev, N. V.; Shokhireva, T. Kh.; Polam, J. R.; Watson, C. T.; Raffii, K.; Simonis, U.; Walker, F. A. J. Phys. Chem. 1997, A101, 2778.
5. Momot, K. I.; Walker, F. A. J. Phys. Chem. 1997, A101, 2787.
6. Nakamura, M.; Tajima, K.; Tada, K.; Ishizu, K.; Nakamura, N. Inorg. Chim. Acta 1994, 224, 113.
7. Polam, J. R.; Shokhireva, T. Kh.; Raffii, K.; Simonis, U.; Walker, F. A. Inorg. Chim. Acta, in press.
8. Mathews, F. S.; Czerwinski, E. W.; Argos, P. In The Porphyrins; Dolphin, D., Ed.; Academic Press: New York, 1979; Vol. VII, p 108.
9. (a) Pierrot, M.; Haser, R.; Frey, M.; Payan, F.; Astier, J.-P. J. Biol. Chem. 1982, 257, 14341.
10. (b) Higuchi, Y.; Kusunoki, M.; Matsuura, Y.; Yasuoka, N.; Kakudo, M. J. Mol. Biol. 1984, 172, 109.
11. Kipke, C. A.; Cusanovich, M. A.; Tollin, G.; Sunde, R. A.; Enemark, J. H. Biochemistry 1988, 27, 2918.
12. (a) Xia, Z.-X.; Shamala, N.; Bethge, P. H.; Lim, L. W.; Bellamy, H. D.; Xuong, N. H.; Lederer, F.; Mathews, F. S. Proc. Natl. Acad. Sci. U.S.A. 1987, 84, 2629.
13. (b) Dubois, J.; Chapman, S. K.; Mathews, F. S.; Reid, G. A.; Lederer, F. Biochemistry 1990, 29, 6393.
14. Iwata, S.; Ostermeier, C.; Ludwig, B.; Michel, H. Nature 1995, 376, 660.
15. (a) Salerno, J. C. J. Biol. Chem. 1984, 259, 2331.
16. (b) Tsai, A.; Palmer, G. Biochim. Biophys. Acta 1982, 681, 484.
17. (c) Tsai, A.-H.; Palmer, G. Biochim. Biophys. Acta 1983, 722, 349.
18. (a) Berry, M. J.; George, S. J.; Thomson, A. J.; Santos, H.; Turner, D. L. Biochem. J. 1990, 270, 413.
19. (b) Costa, H. S.; Santos, H.; Turner, D. L.; Xavier, A. V. Eur. J. Biochem. 1992, 208, 427.
20. (c) Costa, H. S.; Santos, H.; Turner, D. L. E. J. Biochem. 1993, 215, 817.
21. Walker, F. A.; Huynh, B. H.; Scheidt, W. R.; Osvath, S. R. J. Am. Chem. Soc. 1986, 108, 5288.
22. Safo, M. K.; Gupta, G. P.; Walker, F. A.; Scheidt, W. R. J. Am. Chem. Soc. 1991, 113, 5497.
23. Safo, M. K.; Gupta, G. P.; Watson, C. T.; Simonis, U.; Walker, F. A.; Scheidt, W. R. J. Am. Chem. Soc. 1992, 114, 7066.
24. Munro, O. Q.; Marques, H. M.; Debrunner, P. G.; Mohanrao, K.; Scheidt, W. R. J. Am. Chem. Soc. 1995, 117, 935.
25. Safo, M. K.; Nesset, M. J. M.; Walker, F. A.; Debrunner P. B.; Scheidt, W. R. To be submitted to J. Am. Chem. Soc.
26. Nesset, M. J. M.; Shokhirev, N. V.; Enemark, P. D.; Jacobson, S. E.; Walker, F. A. Inorg. Chem. 1996, 35, 5188.
27. Polam, J. R.; Wright, J. L.; Christensen, K. A.; Walker, F. A.; Flint, H.; Winkler, H.; Grodzicki, M.; Trautwein, A. X. J. Am. Chem. Soc. 1996, 118, 5272.
28. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
29. Dahl, J. P., Avery, J., Eds. Local Density Approximations in Quantum Chemistry and Solid State Physics; Plenum Press: New York and London, 1984.
30. Labanowski, J. K., Andzelm, J. W., Eds. Density Functional Theory Approaches to Chemistry; Springer-Verlag: New York, 1991.
31. Grodzicki, M. J. Phys. B 1980, 13, 2683.
32. Safo, M. K.; Scheidt, W. R.; Gupta, G. P. Inorg. Chem. 1990, 29, 626.
33. Mink, L. M.; Polam, J. R.; Christensen, K. A.; Bruck, M. A.; Walker, F. A. J. Am. Chem. Soc. 1995, 117, 9329.
34. Grodzicki, M.; Männing, V.; Trautwein, A. X.; Friedt, J. M. J. Phys. B 1987, 20, 5595.
35. Lauer, S.; Marathe, V. R.; Trautwein, A. X. Phys. Rev. 1979, A19, 1852.
36. Planchinda, A. S.; Sedov, V. E.; Khromov, V. I.; Suzdalev, I. P.; Goldonskii, V. I.; Nienhaus, G. V.; Parak, F. Phys. Rev. 1992, B45, 7716.
37. Case, D. H.; Huynh, B. H.; Karplus, M. J. Am. Chem. Soc. 1979, 101, 4433.
38. Walker, F. A.; Simonis, U. Proton NMR Spectroscopy of Model Hemes. In Biological Magnetic Resonance, Vol. 12: NMR of Paramagnetic Molecules; Berliner, L. J., Reuben, J., Eds; Plenum: New York, 1993; Table 10.
39. Makinen, M. W.; Churg, A. K. Structural and Analytical Aspects of the Electronic Spectra of Hemeproteins. In Iron Porphyrins, Part One; Lever, A. B. P., Gray, H. B., Eds.; Addison Wesley: Reading, MA, 1983; pp 141-235.
40. Churg, A. K.; Makinen, M. W. J. Chem. Phys. 1978, 68, 1913; Erratum, J. Chem. Phys. 1978, 69, 2268.
41. Cheesman, M. R.; Walker, F. A. J. Am. Chem. Soc. 1996, 118, 7373.
42. Zakharieva, O.; Grodzicki, M.; Trautwein, A. X.; Veeger, C.; Rietjens, I. M. C. M. J. Biol. Inorg. Chem. 1996, 1, 192.
43. Antony, J.; Grodzicki, M.; Trautwein, A. X. J. Phys. Chem. 1997, A101, 2692.
44. Townes, C. H.; Dailey, B. P. J. Chem. Phys. 1949, 17, 782.
45. Scheidt, W. R.; Kirner, J. L.; Hoard, J. L.; Reed, C. A. J. Am. Chem. Soc. 1987, 109, 1963.
46. The authors are grateful to Konstantin I. Momot for performing these MM2 calculations.