Carbonyl tilting and bending potential energy surface of carbon monoxyhemes

Journal of Physical Chemistry

Volumn 100, Issue 16, 1996, Pages 6363-6367

  Ghosh, Abhik ^a,b   Bocian, David F ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748590497     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp953543h     Document Type: Article

References (47)

1. For a recent comprehensive review see: Springer, B. A.; Sligar, S. G.; Olson, J. S.; Phillips, G. N., Jr. Chem. Rev. 1995, 94, 699.
2. Kuriyan, J.; Wilz, S.; Karplus, M.; Petsko, G. A. J. Mol. Biol. 1986, 192, 133.
3. Teng, T.-Y.; Šrajer, V.; Moffat, K. Nat. Struct. Biol. 1994, 1, 701.
4. Cheng, X.; Schoenborn, B. P. J. Mol. Biol. 1991, 220, 381.
5. Peng, S.-M.; Ibers, J. A. J. Am. Chem. Soc. 1976, 98, 8032.
6. Moore, J. N.; Hansen, P. A.; Hochstrasser, R. M. Proc. Natl. Acad. Sci. U.S.A. 1988, 85, 5062.
7. Ormos, P.; Brauenstein, D.; Frauenfelder, H.; Hong, M. K.; Lim, S.-L.; Sauke, T. B.; Young, R. D. Proc. Natl. Acad. Sci. U.S.A. 1988, 85, 8492.
8. Lim, M.; Jackson, T. A.; Anfinrud, P. A. Science 1995, 269, 962.
9. Ivanov, D.; Sage, J. T.; Keim, M.; Powell, J. R.; Asher, S. A.; Champion, P. M. J. Am. Chem. Soc. 1994, 116, 4139.
10. Quillan, M. L.; Arduini, R. M.; Olson, J. S.; Phillips, G. N., Jr. J. Mol. Biol. 1993, 234, 140.
11. Schlichting, I.; Berendzen, J.; Phillips, G. N., Jr.; Sweet, R. M. Nature 1994, 371, 808.
12. (a) Momenteau, M.; Scheidt, W. R.; Eigenbrot, C. W.; Reed, C. A. J. Am. Chem. Soc. 1988, 110, 1207.
13. (b) Tetreau, C.; Lavalette, D.; Momenteau, M.; Fischer, J.; Weiss, R. J. Am. Chem. Soc. 1994, 116, 11840.
14. (a) Kim, K.; Fettinger, J.; Sessler, J. L.; Cyr, M.; Hugdahl, J.; Collman, J. P.; Ibers, J. A. J. Am. Chem. Soc. 1989, 111, 403.
15. (b) Kim, K.; Ibers, J. A. J. Am. Chem. Soc. 1991, 113, 6077.
16. (a) Li, X.-Y.; Spiro, T. G. J. Am. Chem. Soc. 1988, 110, 6024.
17. (b) Ray, G. B.; Li, X.-Y.; Ibers, J. A.; Sessler, J. L.; Spiro, T. G. J. Am. Chem. Soc. 1994, 116, 162.
18. (a) Almlöf, J.; Fischer, T. H.; Gassman, P. G.; Ghosh, A.; Häser, M. J. Phys. Chem. 1993, 97, 10964.
19. (b) Merchán, M.; Ortí, E.; Roos, B. Chem. Phys. Lett. 1994, 221, 136.
20. (a) Jewsbury, P.; Yamamoto, S.; Minato, T.; Saito, M.; Kitagawa, T. J. Am. Chem. Soc. 1994, 116, 11587.
21. (b) Jewsbury, P.; Yamamoto, S.; Minato, T.; Saito, M.; Kitagawa, T. J. Phys. Chem. 1995, 99, 12677.
22. For expositions on DFT, see: (a) Labanowski, J. W.; Andzelm, J. Density Functional Methods in Chemistry; Springer: New York, 1991.
23. (b) Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford Univeristy Press: New York, 1989.
24. For chemical applications of DFT, see: (a) Ziegler, T. Chem. Rev. 1991, 91, 651.
25. (b) Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280.
26. (c) Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1993, 98, 5612.
27. For selected applications of DFT to porphyrins, see: (a) Ghosh, A.; Almlöf, J. Chem. Phys. Lett. 1993, 213, 519.
28. (b) Jones, D. H.; Hinman, A. S.; Ziegler, T. Inorg. Chem. 1993, 32, 2092.
29. (c) Ghosh, A. J. Am. Chem. Soc. 1995, 117, 4691.
30. (d) Kalsbeck, W. A.; Ghosh, A.; Pandey, R. K.; Smith, K. M.; Bocian, D. F. J. Am. Chem. Soc. 1995, 117, 10959.
31. (e) Matsuzawa, N.; Ata, M.; Dixon, D. A. J. Phys. Chem. 1995, 99, 7698.
32. For a description of the DMol program, see: (a) Delley, B. J. Chem. Phys. 1990, 92, 508.
33. (b) Delley, B. J. Chem. Phys. 1991, 94, 7245.
34. (c) DMol User Guide; Biosym Technolgies, Inc.: 9685 Scranton Road, San Diego, CA 92121.
35. von Barth, U.; Hedin, L. J. Phys. C 1972, 5, 1629.
36. For previous reports of geometry optimizations of porphyrins, see refs 15 and: (a) Ghosh, A.; Almlöf, J. J. Phys. Chem. 1995, 99, 1073.
37. (b) Ghosh, A. Angew. Chem., Int. Ed. Engl. 1995, 34, 1028;
38. Angew. Chem. 1995, 107, 1117.
39. (c) Reimers, J. R.; Lü, T. X.; Crossley, M. J.; Hush, N. S. J. Am. Chem. Soc. 1995, 117, 2855.
40. 16 Possible reasons for this discrepancy include inadequacies of the geometry optimization procedure for soft internal coordinates, MP2 theory, and/or the HF reference wave function.
41. Tsubaki, M.; Srivastava, R. B.; Yu, N.-T. Biochemistry 1982, 21, 1132.
42. -1 region which have been identified as CMC bending modes (Nakamoto, K. Infrared and Raman Spectra of Inorganic and Coordination Compounds, 4th ed.; Wiley: New York, 1986; pp 291-308).
43. 2).
44. Ling, J.; Li, T.; Olson, J. S.; Bocian, D. F. Biochim. Biophys. Acta 1994, 1188, 417.
45. Hu, S.; Vogel, K. M.; Spiro, T. G. J. Am. Chem. Soc. 1994, 116, 11187.
46. Tsuboi, M. Ind. J. Pure Appl. Phys. 1988, 26, 188.
47. Hirota, S.; Ogura, T.; Shinzawa-Itoh, K.; Yoshikawa, S.; Nagai, M.; Kitagawa, T. J. Phys. Chem. 1994, 98, 6652.