Investigations of rotation of axial ligands in six-coordinate low-spin iron(III) tetraphenylporphyrinates: Measurement of rate constants from saturation transfer experiments and comparison to molecular mechanics calculations

Journal of Physical Chemistry A

Volumn 101, Issue 15, 1997, Pages 2787-2795

  Momot, Konstantin I ^a   Walker, F Ann ^a  

^a University of Arizona   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001459631     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp963235z     Document Type: Article

References (53)

1. Walker, F. A.; Simonis, U. Iron-Porphyrin Chemistry. In Encyclopedia of Inorganic Chemistry; King, R. B., Ed.; Wiley: Chichester, U.K., 1994; Vol. 4, pp 1785-1846.
2. Walker, F. A.; Huynh, B. H.; Scheidt, W. R.; Osvath, S. R. J. Am. Chem. Soc. 1986, 108, 5288.
3. Safo, M. K.; Gupta, G. P.; Walker, F. A.; Scheidt, W. R., J. Am. Chem. Soc. 1991, 113, 5497.
4. Safo, M. K.; Gupta, G. P.; Watson, C. T.; Simonis, U.; Walker, F. A.; Scheidt, W. R. J. Am. Chem. Soc. 1992, 114, 7066.
5. Safo, M. K.; Walker, F. A.; Raitsimring, A. M.; Walters, W. P.; Dolata, D. P.; Debrunner, P. G.; Scheidt, W. R., J. Am. Chem. Soc. 1994, 116, 7760.
6. Shokhirev, N. V.; Walker, F. A. J. Phys. Chem. 1995, 99, 17795.
7. Walker, F. A.; Simonis, U. J. Am. Chem. Soc. 1991, 113, 8652.
8. Shokhirev, N. V.; Shokhireva, T. Kh.; Polam, J. R.; Watson, C. T.; Raffii, K.; Simonis, U.; Walker, F. A. J. Phys. Chem. A 1997, 101, 2778.
9. Basu, P.; Shokhirev, N. V.; Enemark, J. H.; Walker, F. A. J. Am. Chem. Soc. 1995, 117, 9042.
10. Basu, P.; Raitsimring, A. M.; Enemark, J. H.; Walker, F. A. Inorg. Chem., in press.
11. Nakamura, M.; Groves, J. T. Tetrahedron 1988, 44, 3225.
12. Nakamura, M.; Tajima, K.; Tada, K.; Ishizu, K.; Nakamura, N. Inorg. Chim. Acta 1994, 224, 113.
13. Munro, O. Q.; Marques, H. M.; Debrunner, P. G.; Mohanrao, K.; Scheidt, W. R. J. Am. Chem. Soc. 1995, 117, 935.
14. (a) Forsén, S.; Hoffman, R. A. J. Chem. Phys. 1963, 39, 2892.
15. (b) Forsén, S.; Hoffman, R. A. J. Chem. Phys. 1964, 40, 1189.
16. Caravatti, P.; Levitt, M. H.; Ernst, R. R. J. Magn. Reson. 1986, 68, 323.
17. Knight, C. T. G.; Merbach, A. E. J. Am. Chem. Soc. 1984, 106, 804.
18. Borzo, M.; Maciel, G. E. J. Magn. Reson. 1981, 43, 175.
19. Saunders, J. K.; Bell, R. A. Can. J. Chem. 1970, 48, 512.
20. Grassi, M.; Mann, B. E.; Pickup, B. T.; Spencer, C. M. J. Magn. Reson. 1986, 69, 92.
21. Ugurbil, K. J. Magn. Reson. 1985, 64, 207.
22. Perrin, C. L.; Johnston, E. R. J. Magn. Reson. 1979, 33, 619.
23. Thanabal, V.; de Ropp, J. S.; La Mar, G. N. J. Am. Chem. Soc. 1987, 109, 265.
24. Andersen, N. H.; Nguyen, K. T.; Eaton, H. L. J. Magn. Reson. 1985, 63, 365.
25. Alger, J. R.; Shulman, R. G. Q. Rev. Biophys. 1984, 17, 83.
26. Clore, G. M.; Gronenborn, A. M. J. Magn. Reson. 1983, 53, 423.
27. Krishna, N. R.; Huang, D. H.; Glickson, J. D.; Rowan, R.; Walter, R. Biophys. J. 1979, 26, 345.
28. Gesmar, H.; Led, J. J. J. Magn. Reson. 1986, 68, 95.
29. Led, J. J.; Gesmar, H. J. Magn. Reson. 1982, 49, 444.
30. Neuhaus, D.; Williamson, M. P. The Nuclear Overhauser Effect in Structural and Conformational Analysis; VCH: Weinheim, Germany, 1989; Chapter 5, and references cited therein.
31. Momot, K. I.; Walker, F. A. Manuscript in preparation.
32. (a) Hancock, R. D.; Weaving, J. S.; Marques, H. M. J. Chem. Soc., Chem. Commun. 1989, 1176.
33. (b) Lopez, M. A.; Kollman, P. A. J. Am. Chem. Soc. 1989, 111, 6212.
34. (c) Thompson, M. A.; Schenter, G. K. J. Phys. Chem. 1995, 99, 6374.
35. Munro, O. Q.; Bradley, J. C.; Hancock, R. D.; Marques, H. M.; Marsicano, F.; Wade, P. W. J. Am. Chem. Soc. 1992, 114, 7218.
36. (a) Nesset, M. J. M. Ph.D. Thesis, University of Arizona, 1994.
37. (b) Nesset, M. J. M.; Shokhireva, T. Kh.; Shokhirev, N. V.; Jacobson, S. E.; Walker, F. A. Manuscript in preparation.
38. Miller, J. C.; Miller, J. N. Statistics for Analytical Chemistry, 3rd ed.; Ellis Horwood Prentice-Hall: New York, 1993.
39. Matlab, version 4.1.1; The Mathworks, Inc.: Natick, MA, 1984-1993.
40. (a) Felix User Guide, version 2.3; Biosym Technologies: San Diego, 1993.
41. (b) Felix Command Language Reference Guide, version 2.3; Biosym Technologies: San Diego, CA, 1993.
42. Güntert, P.; Wüthrich, K. J. Magn. Reson. 1992, 96, 403.
43. Higgins, T. B., Safo, M. K., Scheidt, W. R. Inorg. Chim. Acta 1990, 178, 261.
44. Ochsenbein, P.; Ayougou, K.; Mandon, D.; Fischer, J.; Weiss, R.; Austin, R. N.; Jayaraj, K.; Gold, A.; Terner, J.; Fajer, J. Angew. Chem., Int. Ed. Engl. 1994, 33, 348.
45. (a) Mohamadi, F.; Richards, N. G. J.; Guida, W. C.; Liskamp, R.; Lipton, M.; Caufield, C.; Chang, G.; Hendrickson, T.; Still, W. K. J. Comput. Chem. 1990, 11, 440.
46. (b) MacroModel Interactive Molecular Modeling System, version 4.5; MacroModel User Manual, Departmant of Chemistry, Columbia University: New York, 1994.
47. (c) MacroModel Interactive Molecular Modeling System, version 4.5; BatchMin Reference Manual, Deptartment of Chemistry, Columbia University: New York, 1994.
48. (a) MacroModel Interactive Molecular Modeling System, version 4.0; MacroModel User Manual, Department of Chemistry, Columbia University: New York, 1993.
49. (b) MacroModel Interactive Molecular Modeling System, version 4.0; BatchMin Reference Manual, Department of Chemistry, Columbia University: New York, 1993.
50. Korn, G. A.; Korn, T. M. Mathematical Handbook for Scientists and Engineers, 2nd ed.; McGraw-Hill: New York, 1968.
51. Sigma-Plot, version 5.00; Jandel Scientific: Corte Madera, CA, 1986-1992.
52. McQuarrie, D. A. Statistical Thermodynamics: University Science Books: Mill Valley, CA, 1993.
53. Polam, J. R.; Shokhireva, T. Kh.; Raffii, K.; Simonis, U.; Walker, F. A. Submitted for publication in Inorg. Chim. Acta.