Versatile and cooperative reactivity of a triruthenium polyhydride cluster. A computational study

Journal of the American Chemical Society

Volumn 125, Issue 33, 2003, Pages 9910-9911

  Khoroshun, Dmitry V ^a   Inagaki, Akiko ^a,b   Suzuki, Hiroharu ^b   Vyboishchikov, Sergei F ^a   Musaev, Djamaladdin G ^a   Morokuma, Keiji ^a  

^a EMORY UNIVERSITY   (United States)

^b TOKYO INSTITUTE OF TECHNOLOGY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

RUTHENIUM DERIVATIVE;

ARTICLE; CHEMICAL MODIFICATION; CHEMICAL REACTION; CHEMICAL STRUCTURE; ENERGY TRANSFER; QUANTITATIVE ANALYSIS; REACTION ANALYSIS; SYNTHESIS;

EID: 0043023440     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja036027a     Document Type: Article

References (31)

1. Catalysis by Di- and Polynuclear Metal Cluster Complexes; Adams, R. D., Cotton, F. A., Eds.; Wiley-VCH: New York, 1998 and references therein.
2. Suzuki, H. Eur. J. Inorg. Chem. 2002, 1009 and references therein.
3. (a) Suzuki, H.; Takaya, Y.; Takemori, T.; Tanaka, M. J. Am. Chem. Soc. 1994, 116, 10779.
4. (b) Takemori, T.; Tanaka, M.; Suzuki, H. Proceedings of the 42nd Symposium on Organometallic Chemistry; Hiroshima, Japan. 1995; PA209, pp 160-161.
5. (a) Bart, S. C.; Chirik, P. J. J. Am. Chem. Soc. 2003, 125, 886.
6. (b) Perthuisot, C.; Edelbach, B. L.; Zubris, D. L.; Simhai, N.; Iverson, C. N.; Mueller, C.; Satoh, T.; Jones, W. D. J. Mol. Catal. A 2002, 189, 157.
7. (c) Jun, C.-H.; Moon, C. W.; Lee, D.-Y. Chem.-Eur. J. 2002, 8, 2422.
8. (d) Rybtchinski, B.; Milstein, D. Angew. Chem., Int. Ed. 1999, 38, 870.
9. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
10. (b) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
11. (c) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
12. (d) Stephens, P. J.; Devlin, J. F.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
13. (a) Dunning, T. H., Jr.; Hay, P. J. In Modern Theoretical Chemistry; Schaefer, H. F., III, Ed.; Plenum: New York, 1977; Vol. 3. pp 1-27.
14. (b) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
15. (c) Binkley, J. S.; Pople, J. A.; Hehre, W. J. J. Am. Chem. Soc. 1980, 102, 939.
16. (d) Andrae, D.; Haeussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1990, 77, 123.
17. (e) Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
18. (f) Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
19. (g) Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comput. Chem. 1983, 4, 294.
20. (h) Gill, P. M. W.; Johnson, B. G.; Pople, J. A.; Frisch, M. J. Chem. Phys. Lett. 1992, 197, 499.
21. (i) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N. ; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
22. 6i The Supporting Information provides a more detailed description of the computational methods used.
23. 2 dissociation regions is complicated, and pathways other than the proposed A1 → A6 and A8 → A12 might exist, see: (a) Süss-Fink, G.; Plasseraud, L.; Maisse-François, A.; Stoeckli-Evans, H.; Berke, H.; Fox, T.; Gautier, R. ; Saillard, J.-Y. J. Organomet. Chem. 2000, 609, 196.
24. (b) Maseras, F.; Lledós, A.; Clot, E.; Eisenstein, O. Chem. Rev. 2000, 100, 601.
25. 2,3b suggests the preference for the associative pathway.
26. (a) Labinger, J. A.; Bercaw, J. E. Nature 2002, 417, 507.
27. (b) Crabtree, R. H. J. Chem. Soc., Dalton Trans. 2001, 2437.
28. (c) Jia, C.; Kitamura, T.; Fujiwara, Y. Acc. Chem. Res. 2001, 34, 633.
29. (d) Waltz, K. M.; Hartwig, J. F. Science 1997, 277, 211.
30. For numerous examples of participation of cluster bridging hydrides in transformations of coordinated ligands, see: Takao, T.; Takemori, T.; Moriya, M.; Suzuki, H. Organometallics 2002, 21, 5190 and references therein.
31. Inagaki, A.; Musaev, D. G.; Toshifumi, T.; Suzuki, H.; Morokuma, K. Organometallics 2003, 22, 1718.