Can the binuclear dinitrogen complex [P2N2]Zr(μ-η2-N2)Zr[P 2N2] activate more than one hydrogen molecule? A theoretical sudy

Organometallics

Volumn 19, Issue 17, 2000, Pages 3393-3403

  Basch, Harold ^a   Musaev, Djamaladdin G ^b   Morokuma, Keiji ^b  

^a EMORY UNIVERSITY   (United States)

^b BAR ILAN UNIVERSITY   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPLEXATION; EIGENVALUES AND EIGENFUNCTIONS; HYDROGEN; MOLECULES; POTENTIAL ENERGY; REACTION KINETICS;

BINUCLEAR DINITROGEN COMPLEX; DENSITY FUNCTIONAL THEORY; INTRINSIC REACTION COORDINATE METHOD; REVERSE REACTION;

ORGANOMETALLICS;

EID: 0034248901     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om000389z     Document Type: Article

References (30)

1. (a) Catalytic Ammonia Synthesis; Jennings, J. R., Eds.; Plenum: New York, 1991.
2. (b) Ludden, P. W. Encyclopedia of Inorganic Chemistry; Wiley: New York, 1994; p 2566.
3. (c) Coucouvanis, D. Encyclopedia of Inorganic Chemistry; Wiley: New York, 1994; p 2557.
4. (d) Howard, J. B.; Rees, D. C. Chem. Rev. 1996, 96, 2965.
5. (e) Burgess, B. K.; Lowe, D. J. Chem. Rev. 1996, 96, 2983.
6. (f) Eady, R. R. Chem. Rev. 1996, 96, 3013.
7. (g) Leigh, G. J., Science 1998, 279, 506.
8. (h) Leigh, G. J. Acc. Chem. Res. 1992, 25, 177, and references therein.
9. (i) Eady, R. R. Perspectives on Bioinorganic Chem.; JAI Press: Greenwich, CT, 1991; p 255.
10. (j) Kim, J.; Rees, D. C. Science 1992, 257, 1667.
11. (k) Kim, J.; Rees, D. C. Nature 1992, 360, 553.
12. (l) Chan, M. K.; Kim, J.; Rees, D. C. Science 1993, 260, 792.
13. (m) Demadis, K. D.; Coucouvanis, D. Inorg. Chem. 1995, 34, 436.
14. (n) Malinak, S. M.; Simeonov, A. M.; Mosier, P. E.; McKenna, C. E.; Coucouvanis, D. J. Am. Chem. Soc. 1997, 119, 1662, and references therein.
15. (a) Laplaza, C. E.; Cummins, C. C. Science 1995, 268, 861.
16. (b) Laplaza, C. E.; Odom, A. L.; Davis, W. M.; Cummins, C. C. J. Am. Chem. Soc. 1995, 117, 4999.
17. (c) Odom, A. L.; Cummins, C. C. J. Am. Chem. Soc. 1995, 117, 6613.
18. (d) Laplaza, C. E.; Johnson, A. R.; Cummins, C. C. J. Am. Chem. Soc. 1996, 118, 709.
19. (e) Laplaza, C. E.; Johnson, M. J. A.; Peters, J. C.; Odom, A. L.; Kim, E.; Cummins, C. C.; George, G. N.; Pickering, I. J., J. Am. Chem. Soc. 1996, 118, 8623.
20. Nishibayashi, Y.; Iwai, S.; Hidai, M. Science 1998, 279, 540.
21. Fryzuk, M. D.; Love, J. B.; Rettig, S. J.; Young, V. G. Science 1997, 275, 1445.
22. Basch, H.; Musaev, D. G.; Morokuma, K.; Fryzuk, M. D.; Love, J. B.; Seidel, W. W.; Albinati, A.; Koetzle, T. F.; Klooster, W. T.; Mason, S. A.; Eckert, J. J. Am. Chem. Soc. 1999, 121, 523.
23. Basch, H.; Musaev, D. G.; Morokuma, K J. Am. Chem. Soc. 1999, 121, 5754.
24. Yates, B. F.; Basch, H.; Musaev, D. G.; Morokuma, K. To be published.
25. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
26. (b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785.
27. (c) Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; M. J. Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
28. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, J. 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. J. P.; Head-Gordon, M.; Gonzales, C.; Pople, J. A. Gaussian 94; Gaussian Inc.: Pittsburgh, PA, 1995.
29. (a) Stevens, W. J.; Basch, H.; Krauss, M. J. Chem. Phys. 1984, 81, 6026.
30. (b) Stevens, W. J.; Krauss, M.; Basch, H.; Jasien, P. G. Can. J. Chem. 1992, 70, 612.