Iron-57 NMR chemical shifts and mössbauer quadrupole splittings in metalloporphyrins, ferrocytochrome c, and myoglobins: A density functional theory investigation

Journal of Physical Chemistry A

Volumn 102, Issue 13, 1998, Pages 2342-2350

  Godbout, Nathalie ^a   Havlin, Robert ^a,c   Salzmann, Renzo ^a,d,e   Debrunner, Peter G ^b   Oldfield, Eric ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^b University of Illinois at Urbana Champaign   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

^d Swiss Natl Sci Found P   (Switzerland)

^e American Heart Associations Inc   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001723277     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp972542h     Document Type: Article

References (51)

1. Stryer, L. Biochemistry Freeman: San Francisco, 1988.
2. Sams, J. R.; Tsin, T. B. In The Porphyrins; Dolphin, D., Ed.; Academic Press: New York, 1979; Vol. 4, pp 425-478.
3. Debrunner, P. G. In Iron Porphyrins; Lever, A. B. P., Gray, H. B., Eds.; VCH Publishers: New York, 1989; Vol. 3, pp 139-234.
4. Baltzer, L. J. Am. Chem. Soc. 1987, 109, 3479-3481.
5. Lee, H. C.; Gard, J. K.; Brown, T. L.; Oldfield, E. J. Am. Chem. Soc. 1985, 107, 4087-4088.
6. LaMar, G. N.; Dellinger, C. M.; Sankar, S. S. Biochem. Biophys. Res. Commun. 1985, 128, 628-633; Baltzer, L.; Becker, E. D.; Tschudin, R. G.; Gansow, O. A. J. Chem. Soc., Chem. Commun. 1985, 1040-1041.
7. LaMar, G. N.; Dellinger, C. M.; Sankar, S. S. Biochem. Biophys. Res. Commun. 1985, 128, 628-633; Baltzer, L.; Becker, E. D.; Tschudin, R. G.; Gansow, O. A. J. Chem. Soc., Chem. Commun. 1985, 1040-1041.
8. Chung, J.; Lee, H. C.; Oldfield, E. J. Magn. Reson. 1990, 90, 148-157.
9. Trautwein, A.; Maeda, Y.; Harris, F. E.; Formanek, H. Theor. Chim. Acta 1974, 36, 67-76.
10. Trautwein, A. In Structure and Bonding; Dunitz, J. D., Hemmerich, P., Holm, R. H., Ibers, J. A., Jørgensen, C. K., Neilands, J. B., Reinen, D., Williams, R. J. P., Eds.; Springer-Verlag: New York, 1974; pp 101-167.
11. Case, D. A.; Huynh, B. H.; Karplus, M. J. Am. Chem. Soc. 1979, 101, 4433-4453.
12. 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, 5272-5276.
13. Bühl, M. Chem. Phys. Lett. 1997, 267, 251-257.
14. Godbout, N.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Chem. Phys., submitted for publication.
15. Eriksson, L.; Malkina, O. L.; Malkin, V. G.; Salahub, D. R., Int. J. Quantum Chem. 1997, 63, 575-583.
16. Fedotov, M. A.; Malkina, O. L.; Malkin, V. G. Chem. Phys. Lett. 1996, 258, 330-335.
17. Chan, J. C. C.; Au-Yeung, S. C. F. J. Phys. Chem., A 1997, 101, 3637-3640.
18. Godbout, N.; Oldfield, E. J. Am. Chem. Soc. 1997, 119, 8065-8069.
19. de Dios, A. C.; Pearson, J. G.; Oldfield, E. Science 1993, 260, 1491-1496.
20. Oldfield, E. J. Biomol. NMR 1995, 5, 217-225.
21. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanyakkara, A.; Challacombe, M.; Peng, 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, Revision E.2; Gaussian, Inc.: Pittsburgh, PA, 1997.
22. Cheeseman, J. R.; Trucks, G. W.; Keith, T. A.; Frisch M. J. J. Chem. Phys. 1996, 104, 5497-5509.
23. Salzmann, R.; Ziegler, C. J.; Godbout, N.; McMahon, M.; Suslick, K. S.; Oldfield, E., J. Am. Chem. Soc., submitted for publication.
24. Salzmann, R.; Oldfield, E., to be submitted for publication.
25. Abola, E. E.; Bernstein, F. C.; Bryant, S. H.; Koetzle, T. F.; Weng, J. "Protein Data Bank" in Crystallographic Databases - Information Content, Software Systems, Scientific Applications; Data Commission of the International Union of Crystallography.
26. Mink, L. M.; Polam, J. R.; Christensen, K. A.; Bruck, M. A.; Walker, F. A. J. Am. Chem. Soc. 1995, 117, 9329-9339.
27. Naiyin, L.; Coopens, P.; Landrum, J. Inorg. Chem. 1988, 27, 482-488.
28. Chesnut, D. B.; Moore, K. D. J. Comput. Chem. 1989, 10, 648-659.
29. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036; Wachters, A. J. H. IBM Technology Report RJ584, 1969.
30. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036; Wachters, A. J. H. IBM Technology Report RJ584, 1969.
31. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99392, U.S.A., and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram labortory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract DE-AC06-76RLO 1830. Contact David Feller, Karen Schuchardt, or Don Jones for further information.
32. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
33. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
34. Le, H.; Pearson, J. G.; de Dios, A. C.; Oldfield, E. J. Am. Chem. Soc. 1995, 117, 3800-3807.
35. Heller, J.; Laws, D. D.; King, D. S.; Wemmer, D. W.; Pines, A.; Havlin, R. H.; Oldfield, E. J. Am. Chem. Soc. 1997, 119, 7827-7831.
36. Baltzer, L.; Landergren, M. J. Am. Chem. Soc. 1990, 112, 2804-2805.
37. Norvell, J. C.; Nunes, A. C.; Schoenborn, B. P. Science 1975, 190, 568-570.
38. Powers, L.; Sessler, J. L.; Woolery, G. L.; Chance, B. Biochemistry 1984, 23, 5519-5523.
39. Bianconi, A.; Congiu-Castellano, A.; Durham, P. J.; Hasnain, S. S.; Phillips, S. Nature 1985, 318, 685-687.
40. Kuriyan, J., Wilz, S.; Karplus, M.; Petsko, G. A. J. Mol. Biol. 1986, 192, 133-154.
41. Yang, F.; Phillips, G. N., Jr. J. Mol. Biol. 199, 256, 762-774.
42. Lim, M.; Jackson, T. A.; Anfinrud, P. A. Science 1995, 269, 962-966.
43. Ivanov, D.; Sage, J. T.; Keim, M.; Powell, J. R.; Asher, S. A.; Champion, P. M. J. Am. Chem. Soc. 1994, 116, 4139-4140.
44. deDios, A. C.; Earle, E. J. J. Phys. Chem. A 1997, 101, 8132-8134.
45. Havlin, R. H.; Godbout, N.; Salzmann, R.; Wojdelski, M.; Arnold, W. A., Schulz, C. E. Oldfield, E., J. Am. Chem. Soc., in press.
46. Dufek, P.; Blaha, P.; Schwarz, K. Phys. Rev. Lett. 1995, 75, 3545-3548.
47. Grodzicki, M.; Flint, H.; Winkler, H.; Walker, F. A.; Trautwein, A. X. J. Phys. Chem. 1997, 101, 4202-4207.
48. Kobayashi, H.; Maeda, Y.; Yanagawa, Y. Bull. Chem. Soc. Jpn. 1970, 43, 2342-2346.
49. Cooke, R.; Debrunner, P. J. Chem. Phys. 1968, 48, 4532-4537.
50. Parak, F.; Thomanek, U. F.; Bade, D.; Wintergerst, B. Z. Naturforsch. 1977, 32, 507-512.
51. McMahon, M.; deDios, A. C.; Godbout, N.; Salzmann, R.; Laws, D. D.; Le, H.; Havlin, R. H.; Oldfield, E. J. Am. Chem. Soc., submitted for publication.