Hydrogen exchange between hydride and methyl ligands in [Cp*Os(dmpm)(CH3)H+] [7]

Journal of the American Chemical Society

Volumn 121, Issue 40, 1999, Pages 9459-9460

  Martin, Richard L ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDRIDE; HYDROGEN; LIGAND; METAL COMPLEX; METHYL GROUP; UNCLASSIFIED DRUG;

CHEMICAL REACTION KINETICS; LETTER; MOLECULAR MODEL; PROTON TRANSPORT; REACTION ANALYSIS; REDUCTION;

EID: 0033552245     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja990924q     Document Type: Letter

References (26)

1. Gross, C. L.; Girolami, G. S. J. Am. Chem. Soc. 1998, 120, 6605.
2. 3)H complexes which exchange hydrogens, albeit much more slowly, include the following: Buchanan, J. M.; Stryker, J. M.; Bergman, R. G. J. Am. Chem. Soc. 1986, 108, 1537. Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1986, 108, 4814. Gould, G.; Heinekey, D. M. J. Am. Chem. Soc. 1989, 111, 5502. Parkin, G.; Bercaw, J. E. Organometallics 1989, 8, 1172. Bullock, R. M.; Headford, C. E. L.; Hennessy, K. M.; Kegley, S. E.; Norton, J. R. J. Am. Chem. Soc. 1989, 111, 3897. Wang, C.; Ziller, J. W.; Flood, T. C. J. Am. Chem. Soc. 1995, 117, 1647.
3. 3)H complexes which exchange hydrogens, albeit much more slowly, include the following: Buchanan, J. M.; Stryker, J. M.; Bergman, R. G. J. Am. Chem. Soc. 1986, 108, 1537. Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1986, 108, 4814. Gould, G.; Heinekey, D. M. J. Am. Chem. Soc. 1989, 111, 5502. Parkin, G.; Bercaw, J. E. Organometallics 1989, 8, 1172. Bullock, R. M.; Headford, C. E. L.; Hennessy, K. M.; Kegley, S. E.; Norton, J. R. J. Am. Chem. Soc. 1989, 111, 3897. Wang, C.; Ziller, J. W.; Flood, T. C. J. Am. Chem. Soc. 1995, 117, 1647.
4. 3)H complexes which exchange hydrogens, albeit much more slowly, include the following: Buchanan, J. M.; Stryker, J. M.; Bergman, R. G. J. Am. Chem. Soc. 1986, 108, 1537. Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1986, 108, 4814. Gould, G.; Heinekey, D. M. J. Am. Chem. Soc. 1989, 111, 5502. Parkin, G.; Bercaw, J. E. Organometallics 1989, 8, 1172. Bullock, R. M.; Headford, C. E. L.; Hennessy, K. M.; Kegley, S. E.; Norton, J. R. J. Am. Chem. Soc. 1989, 111, 3897. Wang, C.; Ziller, J. W.; Flood, T. C. J. Am. Chem. Soc. 1995, 117, 1647.
5. 3)H complexes which exchange hydrogens, albeit much more slowly, include the following: Buchanan, J. M.; Stryker, J. M.; Bergman, R. G. J. Am. Chem. Soc. 1986, 108, 1537. Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1986, 108, 4814. Gould, G.; Heinekey, D. M. J. Am. Chem. Soc. 1989, 111, 5502. Parkin, G.; Bercaw, J. E. Organometallics 1989, 8, 1172. Bullock, R. M.; Headford, C. E. L.; Hennessy, K. M.; Kegley, S. E.; Norton, J. R. J. Am. Chem. Soc. 1989, 111, 3897. Wang, C.; Ziller, J. W.; Flood, T. C. J. Am. Chem. Soc. 1995, 117, 1647.
6. 3)H complexes which exchange hydrogens, albeit much more slowly, include the following: Buchanan, J. M.; Stryker, J. M.; Bergman, R. G. J. Am. Chem. Soc. 1986, 108, 1537. Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1986, 108, 4814. Gould, G.; Heinekey, D. M. J. Am. Chem. Soc. 1989, 111, 5502. Parkin, G.; Bercaw, J. E. Organometallics 1989, 8, 1172. Bullock, R. M.; Headford, C. E. L.; Hennessy, K. M.; Kegley, S. E.; Norton, J. R. J. Am. Chem. Soc. 1989, 111, 3897. Wang, C.; Ziller, J. W.; Flood, T. C. J. Am. Chem. Soc. 1995, 117, 1647.
7. 3)H complexes which exchange hydrogens, albeit much more slowly, include the following: Buchanan, J. M.; Stryker, J. M.; Bergman, R. G. J. Am. Chem. Soc. 1986, 108, 1537. Jones, W. D.; Feher, F. J. J. Am. Chem. Soc. 1986, 108, 4814. Gould, G.; Heinekey, D. M. J. Am. Chem. Soc. 1989, 111, 5502. Parkin, G.; Bercaw, J. E. Organometallics 1989, 8, 1172. Bullock, R. M.; Headford, C. E. L.; Hennessy, K. M.; Kegley, S. E.; Norton, J. R. J. Am. Chem. Soc. 1989, 111, 3897. Wang, C.; Ziller, J. W.; Flood, T. C. J. Am. Chem. Soc. 1995, 117, 1647.
8. Becke, A. D. J. Chem. Phys. 1993, 98, 5648. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
9. Becke, A. D. J. Chem. Phys. 1993, 98, 5648. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
10. • basis set.
11. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
12. Russo, T. V.; Martin, R. L.; Hay, P. J.; Rappé, A. K. J. Phys. Chem. 1995, 102, 9315.
13. 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.; Nanayakkara, 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.1); Gaussian, Inc.: Pittsburgh, PA, 1995.
14. 2-H′,H coordination to the metal, but in this case the plane containing the two hydrogens and the metal is perpendicular to the one discussed in the text.
15. +, where the dmpm ligand has been replaced by a simpler phosphine. The more polarizable Cp* ligand uniformly reduces the binding energies of the minima and transition states relative to the free ion plus methane by ∼3-4 kcal/mol. The differences in energy associated with the scrambling process are therefore largely unaffected. This correction should transfer to the dmpm ligand.
16. Only slight changes are observed if the methyl groups of the dmpm ligand are replaced by hydrogens. The zero-point corrected energies (kcal/mol) analogous to those in the figure are the following: 1 (-11.9), 1 (-4.7), 3 (-9.1), and 4 (-7.3).
17. Arndtsen, B. A.; Bergman, R. G. Science 1995, 270, 1970.
18. Strout, D. L.; Zaric, S.; Niu, S.; Hall, M. B. J. Am. Chem. Soc. 1996, 118, 6068.
19. Su, M.; Chu, S. Y. J. Am. Chem. Soc. 1997, 119, 5373.
20. See, for example: Stahl, S. S.; Labinger, J. A.; Bercaw, J. E. J. Am. Chem. Soc. 1996, 118, 5961. Siegbahn, P. E. M.; Crabtree, R. H. J. Am. Chem. Soc. 1996, 118, 4442. Wick, D. D.; Goldberg, K. I. J. Am. Chem. Soc. 1997, 119, 10235. Shilov, A. E.; Shul'pin, G. B. Chem. Rev. 1997, 97, 2879. Stahl, S. S.; Labinger, J. A.; Bercaw, J. E. Angew. Chem., Int. Ed. Engl. 1998, 37, 2180. Periana, R. A.; Taube, D. J.; Gamble, S.; Taube, H.; Satoh, T.; Fujii, H. Science 1998, 280, 560. Hill, G. S.; Puddephalt, R. J. Organometallics 1998, 17, 1478 and references therein.
21. See, for example: Stahl, S. S.; Labinger, J. A.; Bercaw, J. E. J. Am. Chem. Soc. 1996, 118, 5961. Siegbahn, P. E. M.; Crabtree, R. H. J. Am. Chem. Soc. 1996, 118, 4442. Wick, D. D.; Goldberg, K. I. J. Am. Chem. Soc. 1997, 119, 10235. Shilov, A. E.; Shul'pin, G. B. Chem. Rev. 1997, 97, 2879. Stahl, S. S.; Labinger, J. A.; Bercaw, J. E. Angew. Chem., Int. Ed. Engl. 1998, 37, 2180. Periana, R. A.; Taube, D. J.; Gamble, S.; Taube, H.; Satoh, T.; Fujii, H. Science 1998, 280, 560. Hill, G. S.; Puddephalt, R. J. Organometallics 1998, 17, 1478 and references therein.
22. See, for example: Stahl, S. S.; Labinger, J. A.; Bercaw, J. E. J. Am. Chem. Soc. 1996, 118, 5961. Siegbahn, P. E. M.; Crabtree, R. H. J. Am. Chem. Soc. 1996, 118, 4442. Wick, D. D.; Goldberg, K. I. J. Am. Chem. Soc. 1997, 119, 10235. Shilov, A. E.; Shul'pin, G. B. Chem. Rev. 1997, 97, 2879. Stahl, S. S.; Labinger, J. A.; Bercaw, J. E. Angew. Chem., Int. Ed. Engl. 1998, 37, 2180. Periana, R. A.; Taube, D. J.; Gamble, S.; Taube, H.; Satoh, T.; Fujii, H. Science 1998, 280, 560. Hill, G. S.; Puddephalt, R. J. Organometallics 1998, 17, 1478 and references therein.
23. See, for example: Stahl, S. S.; Labinger, J. A.; Bercaw, J. E. J. Am. Chem. Soc. 1996, 118, 5961. Siegbahn, P. E. M.; Crabtree, R. H. J. Am. Chem. Soc. 1996, 118, 4442. Wick, D. D.; Goldberg, K. I. J. Am. Chem. Soc. 1997, 119, 10235. Shilov, A. E.; Shul'pin, G. B. Chem. Rev. 1997, 97, 2879. Stahl, S. S.; Labinger, J. A.; Bercaw, J. E. Angew. Chem., Int. Ed. Engl. 1998, 37, 2180. Periana, R. A.; Taube, D. J.; Gamble, S.; Taube, H.; Satoh, T.; Fujii, H. Science 1998, 280, 560. Hill, G. S.; Puddephalt, R. J. Organometallics 1998, 17, 1478 and references therein.
24. See, for example: Stahl, S. S.; Labinger, J. A.; Bercaw, J. E. J. Am. Chem. Soc. 1996, 118, 5961. Siegbahn, P. E. M.; Crabtree, R. H. J. Am. Chem. Soc. 1996, 118, 4442. Wick, D. D.; Goldberg, K. I. J. Am. Chem. Soc. 1997, 119, 10235. Shilov, A. E.; Shul'pin, G. B. Chem. Rev. 1997, 97, 2879. Stahl, S. S.; Labinger, J. A.; Bercaw, J. E. Angew. Chem., Int. Ed. Engl. 1998, 37, 2180. Periana, R. A.; Taube, D. J.; Gamble, S.; Taube, H.; Satoh, T.; Fujii, H. Science 1998, 280, 560. Hill, G. S.; Puddephalt, R. J. Organometallics 1998, 17, 1478 and references therein.
25. See, for example: Stahl, S. S.; Labinger, J. A.; Bercaw, J. E. J. Am. Chem. Soc. 1996, 118, 5961. Siegbahn, P. E. M.; Crabtree, R. H. J. Am. Chem. Soc. 1996, 118, 4442. Wick, D. D.; Goldberg, K. I. J. Am. Chem. Soc. 1997, 119, 10235. Shilov, A. E.; Shul'pin, G. B. Chem. Rev. 1997, 97, 2879. Stahl, S. S.; Labinger, J. A.; Bercaw, J. E. Angew. Chem., Int. Ed. Engl. 1998, 37, 2180. Periana, R. A.; Taube, D. J.; Gamble, S.; Taube, H.; Satoh, T.; Fujii, H. Science 1998, 280, 560. Hill, G. S.; Puddephalt, R. J. Organometallics 1998, 17, 1478 and references therein.
26. See, for example: Stahl, S. S.; Labinger, J. A.; Bercaw, J. E. J. Am. Chem. Soc. 1996, 118, 5961. Siegbahn, P. E. M.; Crabtree, R. H. J. Am. Chem. Soc. 1996, 118, 4442. Wick, D. D.; Goldberg, K. I. J. Am. Chem. Soc. 1997, 119, 10235. Shilov, A. E.; Shul'pin, G. B. Chem. Rev. 1997, 97, 2879. Stahl, S. S.; Labinger, J. A.; Bercaw, J. E. Angew. Chem., Int. Ed. Engl. 1998, 37, 2180. Periana, R. A.; Taube, D. J.; Gamble, S.; Taube, H.; Satoh, T.; Fujii, H. Science 1998, 280, 560. Hill, G. S.; Puddephalt, R. J. Organometallics 1998, 17, 1478 and references therein.