Cobalt(II) imino pyridine assisted ethylene polymerization: A quantum-mechanical/molecular-mechanical density functional theory investigation

Organometallics

Volumn 18, Issue 26, 1999, Pages 5701-5708

  Margl, Peter ^a   Deng, Liqun ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001453443     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om990392m     Document Type: Article

References (47)

1. (a) Brintzinger, H. H.; Fischer, D.; Mülhaupt, R.; Rieger, B.; Waymouth, R. M. Angew. Chem., Int. Ed. Engl. 1995, 34, 1143.
2. (b) Bochmann, M. J. Chem. Soc., Dalton Trans. 1996, 255.
3. (c) Killian, C. M.; Tempel, D. J.; Johnson, L. K.; Brookhart, M. J. Am. Chem. Soc. 1996, 118, 11664.
4. (d) Rix, F. C.; Brookhart, M.; White, P. S. J. Am. Chem. Soc. 1996, 118, 4746.
5. Small, B. L.; Brookhart, M.; Bennett, A. M. A. J. Am. Chem. Soc. 1998, 120, 4049.
6. Britovsek, G. J. F.; Gibson, V. C.; Kimberley, B. S.; Maddox, P. J.; McTavish, S. J.; Solan, G. A.; White, A. J. P.; Williams, D. J. Chem. Commun. 1998, 849.
7. (a) Deng, L.; Woo, T. K.; Cavallo, L.; Margl, P. M.; Ziegler, T. J. Am. Chem. Soc. 1997, 119, 6177.
8. (b) Deng, L.; Ziegler, T.; Woo, T. K.; Margl, P.; Fan, L. Organometallics 1998, 17, 3240.
9. (c) Deng, L.; Margl, P.; Ziegler, T. J. Am. Chem. Soc., in press.
10. (a) Froese, R. D. J.; Musaev, D. G.; Morokuma, K. J. Am. Chem. Soc. 1998, 120, 1518.
11. (b) Froese, R. D. J.; Musaev, D. G.; Morokuma, K. Organometallics. 1998, 17, 1850.
12. (a) Jolly, C. A.; Marynick, D. S. J. Am. Chem. Soc. 1989, 111, 7968.
13. (b) Castonguay, L. A.; Rappé, A. K. J. Am. Chem. Soc. 1992, 114, 5832.
14. (c) Kawamura-Kuribayashi, H.; Koga, N.; Morokuma, K. J. Am. Chem. Soc. 1992, 114, 2359.
15. (d) Kawamura-Kuribayashi, H.; Koga, N.; Morokuma, K. J. Am. Chem. Soc. 1992, 114, 8687.
16. (e) Weiss, H.; Ehrig, C.; Ahlrichs, R. J. Am. Chem. Soc. 1994, 116, 4919.
17. (f) Bierwagen, E. P.; Bercaw, J. E.; Goddard, W. A., III. J. Am. Chem. Soc. 1994, 116, 1481.
18. (g) Woo, T. K.; Fan, L.; Ziegler, T. Organometallics 1994, 13, 2252.
19. (h) Yoshida, T.; Koga, N.; Morokuma, K. Organometallics 1995,14, 746.
20. (i) Lohrenz, J. C. W.; Woo, T. K.; Ziegler, T. J. Am. Chem. Soc. 1995, 117, 12793.
21. (j) Woo, T.; Margl, P. M.; Lohrenz, J. C. W.; Blöchl, P. E.; Ziegler, T. J. Am. Chem. Soc. 1996, 118, 13021.
22. (k) Das, P. K.; Docker, D. W.; Fahey, D. R.; Lauffer, D. E.; Hawkins, G. D.; Li, J.; Zhu, T.; Cramer, C. J.; Truhlar, D. G.; Dapprich, S.; Froese, R. D. J.; Holthausen, M. C.; Liu, Z.; Mogi, K.; Vyboishchikov, S.; Musev, D. G.; Morokuma, K. In Transition State Modeling for Catalysis; ACS Symp. Ser. 721; Truhlar, D. G., Morokuma, K., Eds.; American Chemical Society: Washington, DC, 1998; pp 208-224.
23. (l) Lanza, G.; Fragalà, I. L.; Marks, T. J. J. Am. Chem. Soc. 1998, 120, 8275.
24. (a) Woo, T. K.; Cavallo, L.; Ziegler, T. Theor. Chim. Acta 1998, 100, 307.
25. (b) Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170.
26. ADF 2.3.3; Theoretical Chemistry, Vrije Universiteit, Amsterdam, 1997.
27. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
28. Becke, A. Phys. Rev. A 1988, 38, 3098.
29. (a) Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824.
30. (b) Perdew, J. P. Phys. Rev. B 1986, 34, 7406.
31. (a) Margl, P.; Ziegler, T. Organometallics 1996, 15, 5519.
32. (b) Margl, P. M.; Ziegler, T. J. Am. Chem. Soc. 1996, 118, 7337.
33. (a) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
34. (b) Baerends, E. J.; Ros, P. Chem. Phys. 1973, 2, 52.
35. (c) te Velde, G.; Baerends, E. J. J. Comput. Chem. 1992, 99, 84.
36. (d) Krijn, J.; Baerends, E. J. Fit Functions in the HFS Method; Department of Theoretical Chemistry, Free University: Amsterdam, The Netherlands, 1984.
37. (a) Folga, E.; Ziegler, T. J. Am. Chem. Soc. 1993, 115,5169.
38. (b) Li, J.; Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1994, 98, 4838.
39. (c) Li, J.; Schreckenbach, G.; Ziegler, T. J. Am. Chem. Soc. 1995,117, 486.
40. (d) Ziegler, T.; Li, J. Can. J. Chem. 1994, 72, 783.
41. (e) Ziegler, T.; Li, J.; Schreckenbach, G. Inorg. Chem. 1995, 34, 3245.
42. Jensen, V.; Børve, K. J. Comput. Chem. 1998, 19, 947.
43. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179.
44. Rappe, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A. I.; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024.
45. Margl, P.; Deng, L.; Ziegler, T. Organometallics 1998, 17, 933.
46. (a) Margl, P.; Deng, L.; Ziegler, T. J. Am. Chem. Soc. 1998, 120, 5517-5525.
47. (b) Margl, P.; Deng, L.; Ziegler, T. J. Am. Chem. Soc. 1999, 121, 154.