Theoretical studies of the factors controlling insertion barriers for olefin polymerization by the titanium-chelating bridged catalysts. A search for more active new catalysts

Organometallics

Volumn 18, Issue 3, 1999, Pages 373-379

  Froese, Robert D J ^a   Musaev, Djamaladdin G ^a   Morokuma, Keiji ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001237682     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om9809466     Document Type: Article

References (52)

1. As leading references, see: (a) Huang, J.; Rempel, G. L. Prog. Polym. Sci. 1995, 20, 459, and references therein. (b) Coates, G. W.; Waymouth, R. M. Science 1995, 267, 217. (c) Yang, X.; Stern, C. L.; Marks, T. J. J. Am. Chem. Soc. 1994, 116, 10015. (d) Coughlin, E. B.; Bercaw, J. E. J. Am. Chem. Soc. 1992, 114, 7606. (e) Crowther, D. J.; Baenziger, N. C.; Jordan, R. F. J. Am. Chem. Soc. 1991, 113, 1455. (f) Kaminsky, W.; Kulper, K.; Brintzinger, H. H.; Wild, F. R. W. P. Angew. Chem., Int. Ed. Engl. 1985, 24, 507. (g) Ewen, J. A. J. Am. Chem. Soc. 1984, 106, 6355. (h) Thayer, A. M. Chem. Eng. News 1995, Sept 11 p 15.
2. As leading references, see: (a) Huang, J.; Rempel, G. L. Prog. Polym. Sci. 1995, 20, 459, and references therein. (b) Coates, G. W.; Waymouth, R. M. Science 1995, 267, 217. (c) Yang, X.; Stern, C. L.; Marks, T. J. J. Am. Chem. Soc. 1994, 116, 10015. (d) Coughlin, E. B.; Bercaw, J. E. J. Am. Chem. Soc. 1992, 114, 7606. (e) Crowther, D. J.; Baenziger, N. C.; Jordan, R. F. J. Am. Chem. Soc. 1991, 113, 1455. (f) Kaminsky, W.; Kulper, K.; Brintzinger, H. H.; Wild, F. R. W. P. Angew. Chem., Int. Ed. Engl. 1985, 24, 507. (g) Ewen, J. A. J. Am. Chem. Soc. 1984, 106, 6355. (h) Thayer, A. M. Chem. Eng. News 1995, Sept 11 p 15.
3. As leading references, see: (a) Huang, J.; Rempel, G. L. Prog. Polym. Sci. 1995, 20, 459, and references therein. (b) Coates, G. W.; Waymouth, R. M. Science 1995, 267, 217. (c) Yang, X.; Stern, C. L.; Marks, T. J. J. Am. Chem. Soc. 1994, 116, 10015. (d) Coughlin, E. B.; Bercaw, J. E. J. Am. Chem. Soc. 1992, 114, 7606. (e) Crowther, D. J.; Baenziger, N. C.; Jordan, R. F. J. Am. Chem. Soc. 1991, 113, 1455. (f) Kaminsky, W.; Kulper, K.; Brintzinger, H. H.; Wild, F. R. W. P. Angew. Chem., Int. Ed. Engl. 1985, 24, 507. (g) Ewen, J. A. J. Am. Chem. Soc. 1984, 106, 6355. (h) Thayer, A. M. Chem. Eng. News 1995, Sept 11 p 15.
4. As leading references, see: (a) Huang, J.; Rempel, G. L. Prog. Polym. Sci. 1995, 20, 459, and references therein. (b) Coates, G. W.; Waymouth, R. M. Science 1995, 267, 217. (c) Yang, X.; Stern, C. L.; Marks, T. J. J. Am. Chem. Soc. 1994, 116, 10015. (d) Coughlin, E. B.; Bercaw, J. E. J. Am. Chem. Soc. 1992, 114, 7606. (e) Crowther, D. J.; Baenziger, N. C.; Jordan, R. F. J. Am. Chem. Soc. 1991, 113, 1455. (f) Kaminsky, W.; Kulper, K.; Brintzinger, H. H.; Wild, F. R. W. P. Angew. Chem., Int. Ed. Engl. 1985, 24, 507. (g) Ewen, J. A. J. Am. Chem. Soc. 1984, 106, 6355. (h) Thayer, A. M. Chem. Eng. News 1995, Sept 11 p 15.
5. As leading references, see: (a) Huang, J.; Rempel, G. L. Prog. Polym. Sci. 1995, 20, 459, and references therein. (b) Coates, G. W.; Waymouth, R. M. Science 1995, 267, 217. (c) Yang, X.; Stern, C. L.; Marks, T. J. J. Am. Chem. Soc. 1994, 116, 10015. (d) Coughlin, E. B.; Bercaw, J. E. J. Am. Chem. Soc. 1992, 114, 7606. (e) Crowther, D. J.; Baenziger, N. C.; Jordan, R. F. J. Am. Chem. Soc. 1991, 113, 1455. (f) Kaminsky, W.; Kulper, K.; Brintzinger, H. H.; Wild, F. R. W. P. Angew. Chem., Int. Ed. Engl. 1985, 24, 507. (g) Ewen, J. A. J. Am. Chem. Soc. 1984, 106, 6355. (h) Thayer, A. M. Chem. Eng. News 1995, Sept 11 p 15.
6. As leading references, see: (a) Huang, J.; Rempel, G. L. Prog. Polym. Sci. 1995, 20, 459, and references therein. (b) Coates, G. W.; Waymouth, R. M. Science 1995, 267, 217. (c) Yang, X.; Stern, C. L.; Marks, T. J. J. Am. Chem. Soc. 1994, 116, 10015. (d) Coughlin, E. B.; Bercaw, J. E. J. Am. Chem. Soc. 1992, 114, 7606. (e) Crowther, D. J.; Baenziger, N. C.; Jordan, R. F. J. Am. Chem. Soc. 1991, 113, 1455. (f) Kaminsky, W.; Kulper, K.; Brintzinger, H. H.; Wild, F. R. W. P. Angew. Chem., Int. Ed. Engl. 1985, 24, 507. (g) Ewen, J. A. J. Am. Chem. Soc. 1984, 106, 6355. (h) Thayer, A. M. Chem. Eng. News 1995, Sept 11 p 15.
7. As leading references, see: (a) Huang, J.; Rempel, G. L. Prog. Polym. Sci. 1995, 20, 459, and references therein. (b) Coates, G. W.; Waymouth, R. M. Science 1995, 267, 217. (c) Yang, X.; Stern, C. L.; Marks, T. J. J. Am. Chem. Soc. 1994, 116, 10015. (d) Coughlin, E. B.; Bercaw, J. E. J. Am. Chem. Soc. 1992, 114, 7606. (e) Crowther, D. J.; Baenziger, N. C.; Jordan, R. F. J. Am. Chem. Soc. 1991, 113, 1455. (f) Kaminsky, W.; Kulper, K.; Brintzinger, H. H.; Wild, F. R. W. P. Angew. Chem., Int. Ed. Engl. 1985, 24, 507. (g) Ewen, J. A. J. Am. Chem. Soc. 1984, 106, 6355. (h) Thayer, A. M. Chem. Eng. News 1995, Sept 11 p 15.
8. As leading references, see: (a) Huang, J.; Rempel, G. L. Prog. Polym. Sci. 1995, 20, 459, and references therein. (b) Coates, G. W.; Waymouth, R. M. Science 1995, 267, 217. (c) Yang, X.; Stern, C. L.; Marks, T. J. J. Am. Chem. Soc. 1994, 116, 10015. (d) Coughlin, E. B.; Bercaw, J. E. J. Am. Chem. Soc. 1992, 114, 7606. (e) Crowther, D. J.; Baenziger, N. C.; Jordan, R. F. J. Am. Chem. Soc. 1991, 113, 1455. (f) Kaminsky, W.; Kulper, K.; Brintzinger, H. H.; Wild, F. R. W. P. Angew. Chem., Int. Ed. Engl. 1985, 24, 507. (g) Ewen, J. A. J. Am. Chem. Soc. 1984, 106, 6355. (h) Thayer, A. M. Chem. Eng. News 1995, Sept 11 p 15.
9. As leading reference, see: (a) Yoshida, T.; Koga, N.; Morokuma, K. Organometallics 1995, 14, 746. (b) Yoshida, T.; Koga, N.; Morokuma, K. Organometallics 1996, 15, 766. (c) Woo, T. K.; Fan, L.; Ziegler, T. Organometallics 1994, 13, 2252. (d) Fan, L.; Harrison, D.; Woo, T. K.; Ziegler, T. Organometallics 1995, 14, 2018. (e) Lohrenz, J. C. W.; Woo, T. K.; Ziegler, T. J. Am. Chem. Soc. 1995, 117, 12793. (f) Hyla-Kryspin, I.; Niu, S.; Gleiter, R. Organometallics 1995, 14, 964.
10. As leading reference, see: (a) Yoshida, T.; Koga, N.; Morokuma, K. Organometallics 1995, 14, 746. (b) Yoshida, T.; Koga, N.; Morokuma, K. Organometallics 1996, 15, 766. (c) Woo, T. K.; Fan, L.; Ziegler, T. Organometallics 1994, 13, 2252. (d) Fan, L.; Harrison, D.; Woo, T. K.; Ziegler, T. Organometallics 1995, 14, 2018. (e) Lohrenz, J. C. W.; Woo, T. K.; Ziegler, T. J. Am. Chem. Soc. 1995, 117, 12793. (f) Hyla-Kryspin, I.; Niu, S.; Gleiter, R. Organometallics 1995, 14, 964.
11. As leading reference, see: (a) Yoshida, T.; Koga, N.; Morokuma, K. Organometallics 1995, 14, 746. (b) Yoshida, T.; Koga, N.; Morokuma, K. Organometallics 1996, 15, 766. (c) Woo, T. K.; Fan, L.; Ziegler, T. Organometallics 1994, 13, 2252. (d) Fan, L.; Harrison, D.; Woo, T. K.; Ziegler, T. Organometallics 1995, 14, 2018. (e) Lohrenz, J. C. W.; Woo, T. K.; Ziegler, T. J. Am. Chem. Soc. 1995, 117, 12793. (f) Hyla-Kryspin, I.; Niu, S.; Gleiter, R. Organometallics 1995, 14, 964.
12. As leading reference, see: (a) Yoshida, T.; Koga, N.; Morokuma, K. Organometallics 1995, 14, 746. (b) Yoshida, T.; Koga, N.; Morokuma, K. Organometallics 1996, 15, 766. (c) Woo, T. K.; Fan, L.; Ziegler, T. Organometallics 1994, 13, 2252. (d) Fan, L.; Harrison, D.; Woo, T. K.; Ziegler, T. Organometallics 1995, 14, 2018. (e) Lohrenz, J. C. W.; Woo, T. K.; Ziegler, T. J. Am. Chem. Soc. 1995, 117, 12793. (f) Hyla-Kryspin, I.; Niu, S.; Gleiter, R. Organometallics 1995, 14, 964.
13. As leading reference, see: (a) Yoshida, T.; Koga, N.; Morokuma, K. Organometallics 1995, 14, 746. (b) Yoshida, T.; Koga, N.; Morokuma, K. Organometallics 1996, 15, 766. (c) Woo, T. K.; Fan, L.; Ziegler, T. Organometallics 1994, 13, 2252. (d) Fan, L.; Harrison, D.; Woo, T. K.; Ziegler, T. Organometallics 1995, 14, 2018. (e) Lohrenz, J. C. W.; Woo, T. K.; Ziegler, T. J. Am. Chem. Soc. 1995, 117, 12793. (f) Hyla-Kryspin, I.; Niu, S.; Gleiter, R. Organometallics 1995, 14, 964.
14. As leading reference, see: (a) Yoshida, T.; Koga, N.; Morokuma, K. Organometallics 1995, 14, 746. (b) Yoshida, T.; Koga, N.; Morokuma, K. Organometallics 1996, 15, 766. (c) Woo, T. K.; Fan, L.; Ziegler, T. Organometallics 1994, 13, 2252. (d) Fan, L.; Harrison, D.; Woo, T. K.; Ziegler, T. Organometallics 1995, 14, 2018. (e) Lohrenz, J. C. W.; Woo, T. K.; Ziegler, T. J. Am. Chem. Soc. 1995, 117, 12793. (f) Hyla-Kryspin, I.; Niu, S.; Gleiter, R. Organometallics 1995, 14, 964.
15. Johnson, L. K.; Killian, C. M.; Brookhart, M. J. Am. Chem. Soc. 1995, 117, 6414.
16. (a) Musaev, D. G.; Froese, R. D. J.; Svensson, M.; Morokuma, K. J. Am. Chem. Soc. 1997, 119, 367.
17. (b) Musaev, D. G.; Svensson, M.; Morokuma, K.; Strömberg, S.; Zetterberg, K.; Siegbahn, P. E. M. Organometallics 1997, 16, 1933.
18. (c) Musaev, D. G.; Froese, R. D. J.; Morokuma, K. New J. Chem. 1997, 22, 1269.
19. (d) Froese, R. D. J.; Musaev, D. G.; Morokuma, K. J. Am. Chem. Soc. 1998, 120, 1581.
20. (e) Musaev, D. G.; Froese, R. D. J.; Morokuma, K. Organometallics 1998, 17, 1850.
21. (f) Deng, L.; Margl, P.; Ziegler, T. J. Am. Chem. Soc. 1997, 119, 1094.
22. (a) Schaverien, C. J.; van der Linden, A.; Orpen, A. G. Polym. Prepr. (Am. Chem. Soc., Polym. Div.) 1994, 35, 672.
23. (b) van der Linden, A.; Schaverien, C. J.; Meijboom, N.; Ganter, C.; Orpen, A. G. J. Am. Chem. Soc. 1995, 117, 3008.
24. (c) Scollard, J. D.; McConville, D. H. J. Am. Chem. Soc. 1996, 118, 10008.
25. (d) Baumann, R.; Davis, W. M.; Schrock, R. R. J. Am. Chem. Soc. 1997, 119, 3830.
26. (e) Baumann, R.; Schrock R. R. J. Am. Chem. Soc., submitted (private communication).
27. (a) Kakugo, M.; Miyatake, T.; Mizunuma, K. Chem. Express 1987, 2, 445.
28. (b) Miyatake, T.; Mizunuma, K.; Seki, Y.; Kakugo, M. Makromol. Chem., Rapid Commun. 1989, 10, 349.
29. (c) Miyatake, T.; Mizunuma, K.; Seki, Y.; Kakugo, M. Makromol. Chem., Makromol. Symp. 1993, 66, 203.
30. Froese, R. D. J.; Musaev, D. G.; Matsubara, T.; Morokuma, K. J. Am. Chem. Soc. 1997, 119, 7190.
31. For example: (a) Flores, J. C.; Chien, J. C. W.; Rausch, M. D., Organometallics 1995, 14, 1827. (b) Herskovics-Korine, D.; Eisen, M. S. J. Organometallic Chem. 1995, 503, 307.
32. For example: (a) Flores, J. C.; Chien, J. C. W.; Rausch, M. D., Organometallics 1995, 14, 1827. (b) Herskovics-Korine, D.; Eisen, M. S. J. Organometallic Chem. 1995, 503, 307.
33. (a) Cossee, P. J. Catal. 1964, 3, 80.
34. (b) Arlman, E. J.; Cossee, P. J. Catal. 1964, 3, 99.
35. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
36. (b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
37. (c) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
38. (a) Musaev, D. G.; Morokuma, K. J. Phys. Chem. 1996, 100, 6509.
39. (b) Erikson, L. A.; Pettersson, L. G. M.; Siegbahn, P. E. M.; Wahlgren, U. J. Chem. Phys. 1995, 102, 872.
40. (c) Ricca, A.; Bauschlicher, C. W., Jr. J. Phys. Chem. 1994, 98, 12899.
41. (d) Heinemann, C.; Hertwig, R. H.; Wesendrup, R.; Koch, W.; Schwarz, H. J. Am. Chem. Soc. 1995, 117, 495.
42. (e) Hertwig, R. H.; Hrusak, J.; Schroder, D.; Koch, W.; Schwarz, H. Chem. Phys. Lett. 1995, 236, 194.
43. (f) Schroder, D.; Hrusak, J.; Hertwig, R. H.; Koch, W.; Schwerdtfeger, P.; Schwarz, H. Organometallics 1995, 14, 312.
44. (g) Fiedler, A.; Schroder, D.; Shaik, S.; Schwarz, H. J. Am. Chem. Soc. 1994, 116, 10734.
45. (h) Fan, L.; Ziegler, T. J. Chem. Phys. 1991, 95, 7401.
46. (i) Berces, A.; Ziegler, T.; Fan, L. J. Phys. Chem. 1994, 98, 1584.
47. (j) Lyne, P. D.; Mingos, D. M. P.; Ziegler, T.; Downs, A. J. Inorg. Chem. 1993, 32, 4785.
48. (k) Li, J.; Schreckenbach, G.; Ziegler, T. J. Am. Chem. Soc. 1995, 117, 486.
49. (a) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
50. (b) Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284.
51. (a) Dunning, T. M., Jr. J. Chem. Phys. 1971, 55, 716.
52. (b) Dunning, T. M., Jr. J. Chem. Phys. 1970, 53, 2823.