A theoretical study of axial tilting and equatorial asymmetry in metalloporphyrin - Nitrosyl complexes [16]

Journal of the American Chemical Society

Volumn 122, Issue 33, 2000, Pages 8101-8102

  Ghosh, Abhik ^a   Wondimagegn, Tebikie ^a  

^a UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

CYCLIC GMP; IRON; METALLOPORPHYRIN; NITRIC ACID DERIVATIVE; NITRIC OXIDE; PHOSPHOENOLPYRUVATE CARBOXYKINASE (GTP);

CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; GEOMETRY; LETTER; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; TILTING;

EID: 0034706052     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja000747p     Document Type: Letter

References (23)

1. (a) Stamler, J. S.; Singel, S. J.; Loscalzo, J. Science 1992, 258, 1898.
2. (b) Traylor, T. G.; Sharma, V. J. Biochemistry, 1992, 31, 2847.
3. Culotta, E.; Koshland, D. E. Science 1992, 258, 1862.
4. (a) Westcott, B. L.; Enemark, J. H. In Inorganic Electronic Structure and Spectroscopy; Solomon, E. I.; Lever, A. B. P., Eds.; Wiley-Interscience: New York, 1999; Vol. 2, Chapter 7, pp 403-450.
5. (b) Cheng, L.; Richter-Addo, G. B. In The Porphyrin Handbook; Kadish, K. M., Smith, K. M., Guilard, R., Eds.; Academic: New York, 2000; Vol. 4, Chapter 33, pp 219-291.
6. Enemark, J. H.; Feltham, R. D. Coord. Chem. Rev. 1974, 13, 339.
7. Much theoretical work has been done on metal-nitrosyls. We cite only the most relevant: (a) Hoffmann, R.; Chen, M. M. L.; Elian, M.; Rossi, A. R.; Mingos, D. M. P. Inorg. Chem. 1974, 13, 2666. (b) Wayland, B. B.; Olson, L. W. J. Am. Chem. Soc. 1974, 96, 6037.
8. Much theoretical work has been done on metal-nitrosyls. We cite only the most relevant: (a) Hoffmann, R.; Chen, M. M. L.; Elian, M.; Rossi, A. R.; Mingos, D. M. P. Inorg. Chem. 1974, 13, 2666. (b) Wayland, B. B.; Olson, L. W. J. Am. Chem. Soc. 1974, 96, 6037.
9. Scheidt, W. R., Ellison, M. K. Acc. Chem. Res. 1999, 32, 350.
10. Ellison, M. K.; Scheidt, W. R. J. Am. Chem. Soc. 1997, 119, 7404.
11. Ellison, M. K.; Scheidt, W. R. Inorg. Chem. 1998, 37, 382.
12. 3 symmetry constraints, with the M-N-O plane as the plane of symmetry. Both spin-restricted and spin-unrestricted calculations were carried out on all the molecules studied and, in each case, nearly identical final geometries were obtained.
13. For reviews of DFT-based structural studies on porphyrins and metalloporphyrins, see: (a) Ghosh, A. In The Porphyrin Handbook; Kadish, K. M., Smith, K. M., Guilard, R., Eds.; Academic: New York, 2000; Vol. 7, Chapter 47, pp 1-38. (b) Ghosh, A. Acc. Chem. Res. 1998, 31, 189.
14. For reviews of DFT-based structural studies on porphyrins and metalloporphyrins, see: (a) Ghosh, A. In The Porphyrin Handbook; Kadish, K. M., Smith, K. M., Guilard, R., Eds.; Academic: New York, 2000; Vol. 7, Chapter 47, pp 1-38. (b) Ghosh, A. Acc. Chem. Res. 1998, 31, 189.
15. For other DFT calculations on transition metal porphyrin complexes from our laboratory, see: (a) Ghosh, A.; Bocian, D. F. J. Phys. Chem. 1996, 100, 6363. (a) Ghosh, A.; Gonzalez, E.; Vangberg, T. J. Phys: Chem. B 1999, 103, 1363. (b) Vangberg, T.; Ghosh, A. J. Am. Chem. Soc. 1999, 121, 12154. (c) Ghosh, A.; Wondimagegn, T.; Gonzalez, E.; Halvorsen, I. J. Inorg. Biochem. 2000, 78, 79. (d) Ghosh, A.; Wondimagegn, T.; Parusel, A. B. J. P. J. Am. Chem. Soc. 2000, 122, 5100. (e) Ghosh, A.; Gonzalez, E. Isr. J. Chem. 2000, 40, 1. (f) Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2000, 122, 6375. (g) Parusel, A. B. J.; Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2000, 122, 6371.
16. For other DFT calculations on transition metal porphyrin complexes from our laboratory, see: (a) Ghosh, A.; Bocian, D. F. J. Phys. Chem. 1996, 100, 6363. (a) Ghosh, A.; Gonzalez, E.; Vangberg, T. J. Phys: Chem. B 1999, 103, 1363. (b) Vangberg, T.; Ghosh, A. J. Am. Chem. Soc. 1999, 121, 12154. (c) Ghosh, A.; Wondimagegn, T.; Gonzalez, E.; Halvorsen, I. J. Inorg. Biochem. 2000, 78, 79. (d) Ghosh, A.; Wondimagegn, T.; Parusel, A. B. J. P. J. Am. Chem. Soc. 2000, 122, 5100. (e) Ghosh, A.; Gonzalez, E. Isr. J. Chem. 2000, 40, 1. (f) Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2000, 122, 6375. (g) Parusel, A. B. J.; Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2000, 122, 6371.
17. For other DFT calculations on transition metal porphyrin complexes from our laboratory, see: (a) Ghosh, A.; Bocian, D. F. J. Phys. Chem. 1996, 100, 6363. (a) Ghosh, A.; Gonzalez, E.; Vangberg, T. J. Phys: Chem. B 1999, 103, 1363. (b) Vangberg, T.; Ghosh, A. J. Am. Chem. Soc. 1999, 121, 12154. (c) Ghosh, A.; Wondimagegn, T.; Gonzalez, E.; Halvorsen, I. J. Inorg. Biochem. 2000, 78, 79. (d) Ghosh, A.; Wondimagegn, T.; Parusel, A. B. J. P. J. Am. Chem. Soc. 2000, 122, 5100. (e) Ghosh, A.; Gonzalez, E. Isr. J. Chem. 2000, 40, 1. (f) Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2000, 122, 6375. (g) Parusel, A. B. J.; Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2000, 122, 6371.
18. For other DFT calculations on transition metal porphyrin complexes from our laboratory, see: (a) Ghosh, A.; Bocian, D. F. J. Phys. Chem. 1996, 100, 6363. (a) Ghosh, A.; Gonzalez, E.; Vangberg, T. J. Phys: Chem. B 1999, 103, 1363. (b) Vangberg, T.; Ghosh, A. J. Am. Chem. Soc. 1999, 121, 12154. (c) Ghosh, A.; Wondimagegn, T.; Gonzalez, E.; Halvorsen, I. J. Inorg. Biochem. 2000, 78, 79. (d) Ghosh, A.; Wondimagegn, T.; Parusel, A. B. J. P. J. Am. Chem. Soc. 2000, 122, 5100. (e) Ghosh, A.; Gonzalez, E. Isr. J. Chem. 2000, 40, 1. (f) Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2000, 122, 6375. (g) Parusel, A. B. J.; Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2000, 122, 6371.
19. For other DFT calculations on transition metal porphyrin complexes from our laboratory, see: (a) Ghosh, A.; Bocian, D. F. J. Phys. Chem. 1996, 100, 6363. (a) Ghosh, A.; Gonzalez, E.; Vangberg, T. J. Phys: Chem. B 1999, 103, 1363. (b) Vangberg, T.; Ghosh, A. J. Am. Chem. Soc. 1999, 121, 12154. (c) Ghosh, A.; Wondimagegn, T.; Gonzalez, E.; Halvorsen, I. J. Inorg. Biochem. 2000, 78, 79. (d) Ghosh, A.; Wondimagegn, T.; Parusel, A. B. J. P. J. Am. Chem. Soc. 2000, 122, 5100. (e) Ghosh, A.; Gonzalez, E. Isr. J. Chem. 2000, 40, 1. (f) Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2000, 122, 6375. (g) Parusel, A. B. J.; Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2000, 122, 6371.
20. For other DFT calculations on transition metal porphyrin complexes from our laboratory, see: (a) Ghosh, A.; Bocian, D. F. J. Phys. Chem. 1996, 100, 6363. (a) Ghosh, A.; Gonzalez, E.; Vangberg, T. J. Phys: Chem. B 1999, 103, 1363. (b) Vangberg, T.; Ghosh, A. J. Am. Chem. Soc. 1999, 121, 12154. (c) Ghosh, A.; Wondimagegn, T.; Gonzalez, E.; Halvorsen, I. J. Inorg. Biochem. 2000, 78, 79. (d) Ghosh, A.; Wondimagegn, T.; Parusel, A. B. J. P. J. Am. Chem. Soc. 2000, 122, 5100. (e) Ghosh, A.; Gonzalez, E. Isr. J. Chem. 2000, 40, 1. (f) Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2000, 122, 6375. (g) Parusel, A. B. J.; Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2000, 122, 6371.
21. For other DFT calculations on transition metal porphyrin complexes from our laboratory, see: (a) Ghosh, A.; Bocian, D. F. J. Phys. Chem. 1996, 100, 6363. (a) Ghosh, A.; Gonzalez, E.; Vangberg, T. J. Phys: Chem. B 1999, 103, 1363. (b) Vangberg, T.; Ghosh, A. J. Am. Chem. Soc. 1999, 121, 12154. (c) Ghosh, A.; Wondimagegn, T.; Gonzalez, E.; Halvorsen, I. J. Inorg. Biochem. 2000, 78, 79. (d) Ghosh, A.; Wondimagegn, T.; Parusel, A. B. J. P. J. Am. Chem. Soc. 2000, 122, 5100. (e) Ghosh, A.; Gonzalez, E. Isr. J. Chem. 2000, 40, 1. (f) Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2000, 122, 6375. (g) Parusel, A. B. J.; Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2000, 122, 6371.
22. For other DFT calculations on transition metal porphyrin complexes from our laboratory, see: (a) Ghosh, A.; Bocian, D. F. J. Phys. Chem. 1996, 100, 6363. (a) Ghosh, A.; Gonzalez, E.; Vangberg, T. J. Phys: Chem. B 1999, 103, 1363. (b) Vangberg, T.; Ghosh, A. J. Am. Chem. Soc. 1999, 121, 12154. (c) Ghosh, A.; Wondimagegn, T.; Gonzalez, E.; Halvorsen, I. J. Inorg. Biochem. 2000, 78, 79. (d) Ghosh, A.; Wondimagegn, T.; Parusel, A. B. J. P. J. Am. Chem. Soc. 2000, 122, 5100. (e) Ghosh, A.; Gonzalez, E. Isr. J. Chem. 2000, 40, 1. (f) Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2000, 122, 6375. (g) Parusel, A. B. J.; Wondimagegn, T.; Ghosh, A. J. Am. Chem. Soc. 2000, 122, 6371.
23. Cheng, L.; Novozhilova, I.; Kim, C.; Kovalevsky, A.; Bagley, K. A.; Coppens, P.; Richter-Addo, G. B. J. Am. Chem. Soc. 2000, 122, 7142-7143.