Theoretical study of the interactions between cations and anions in group IV transition-metal catalysts for single-site homogeneous olefin polymerization

Organometallics

Volumn 21, Issue 12, 2002, Pages 2444-2453

  Xu, Zhitao ^a   Vanka, Kumar ^a   Firman, Timothy ^a   Michalak, Artur ^a   Zurek, Eva ^a   Zhu, Chuanbao ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

SEPARATION ENERGIES;

CHEMICAL BONDS; NEGATIVE IONS; OLEFINS; POLYMERIZATION; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

ORGANOMETALLICS;

EID: 0037772311     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om011057c     Document Type: Article

References (71)

1. For recent reviews, see: (a) Coates, G. W. Chem. Rev. 2000, 100, 1223.
2. (b) Chen, E. Y. X.; Marks, T. J. Chem. Rev. 2000, 100, 1391.
3. (c) Rappé, K.; Skiff, W. M.; Casewit, C. J. Chem. Rev. 2000, 700, 1435.
4. (a) Bochmann, M. J. Chem. Soc., Dalton Trans. 1996, 225.
5. (b) Pasynkiewicz, S. Polyhedron 1990, 9, 429.
6. (c) Mason, M. R.; Smith, J. M.; Bott, S. G.; Barron, A. R. J. Am. Chem. Soc. 1993, 115, 4971.
7. (d) Atwood, J. L.; Hrncir, D. C.; Priester, R. D.; Rogers, R. D. Organometallics 1983, 2, 985.
8. (e) Harlan, C. J.; Bott, S. G.; Barron, A. R. J. Am. Chem. Soc. 1995, 117, 6465.
9. (f) Barron, A. R. 218th National Meeting of the American Chemical Society, New Orleans, LA, August 22-26, 1999.
10. (g) Yang, X.; Stern, C. L.; Marks, T. J. J. Am. Chem. Soc. 1994, 776, 10015.
11. (h) Deck, P. A.; Marks, T. J. J. Am. Chem. Soc. 1996, 117, 6128.
12. (i) Jia, L.; Stern, C. L.; Marks, T. J. Organometallics 1997, 16, 842.
13. (j) Li, L.; Marks, T. J. Organometallics 1998, 17, 3996.
14. (k) Deck, P.; Beswick, C. L.; Marks, T. J. J. Am. Chem. Soc. 1998, 120, 1772.
15. (a) Woo, T. K.; Margl, P. M.; Ziegler, T.; Blöchl, P. E. Organometallics 1997, 16, 3454.
16. (b) Woo, T. K.; Margl, P. M.; Lohrenz, J. C. W.; Blöchl, P. E.; Ziegler, T. J. Am. Chem. Soc. 1996, 118, 13021.
17. (c) Margl, P. M.; Lohrenz, J. C. W.; Ziegler, T.; Blöchl, P. E. J. Am. Chem. Soc. 1998, 118, 4434.
18. (d) Fan, L.; Harrison, D.; Woo, T. K.; Ziegler, T. Organometallics 1995, 14, 2018.
19. (e) Meier, R. J.; Doremaele, G. H. J. V.; Tarlori, S.; Buda, F. J. Am. Chem. Soc. 1994, 116, 7274.
20. (f) Yoshida, T.; Koga, N.; Morokuma, K. Organometallics 1995, 14, 746.
21. (g) Weiss, H.; Ehrig, M.; Ahlriohs, R. J. Am. Chem. Soc. 1994, 116, 4919.
22. (h) Bierwagen, E. P.; Bercaw, J. E.; Goddard, W. A. III. J. Am. Chem. Soc. 1994, 116, 1481.
23. (a) Siedle, A. R.; Newmark, R. A.; Lamanna, W. M.; Shroepfer, J. N. Polyhedron 1990, 9, 301.
24. (b) Bochmann, M.; Lancaster, S. J. Angew. Chem., Int. Ed. Engl. 1994, 33, 1684.
25. (c) Bochmann, M.; Lancaster, S. J. J. Organomet. Chem. 1996, 497, 55.
26. (d) Hlatky, G. G.; Eckman, R. R.; Turner, H. W. Organometallics 1992, 11, 1413.
27. (e) Jia, L.; Yang, X.; Stern, C. L.; Marks, T. J. Organometallics 1994, 13, 3755.
28. (f) Chen, Y.-X.; Stern, C. L.; Marks, T. J. J. Am. Chem. Soc. 1997, 119, 2582.
29. (g) Williams, V. C.; Piers, W. E.; Clegg, W.; Collins, S.; Marder, T. B. J. Am. Chem. Soc. 1999, 121, 3244.
30. (h) Jelinek, T.; Baldwin, P.; Scheidt, W. R.; Reed, C. A. Inorg. Chem. 1993, 32, 1982.
31. (i) Strauss, S. H. 218th National Meeting of the American Chemical Society, New Orleans, LA, August 22-26, 1999
32. (j) Chien, J. C. W.; Tsai, W. M.; Rausch, M. D. J. Am. Chem. Soc. 1991, 113, 8570.
33. (k) Giardello, M. A.; Disen, M. S.; Stern, C. L.; Marks, T. J. J. Am. Chem. Soc. 1995, 117, 12114.
34. (l) Tritto, I.; Donetti, R.; Sacchi, M. C.; Locatelli, P.; Zannoni, G. Macromolecules 1999, 32, 264.
35. (m) Tritto, I.; Donetti, R.; Sacchi, M. C.; Locatelli, P.; Zannoni, G. Macromolecules 1997, 30, 1247.
36. Rappe, A. K.; Skiff, W. M.; Casewit, C. J. Chem. Rev. 2000, 100, 1435 and references therein.
37. Chan, M. S. W.; Ziegler, T. Organometallics 2000, 19, 5182.
38. (a) Lanza, G.; Fragala, I. L.; Marks, T. J. J. Am. Chem. Soc. 1998, 720, 8257.
39. (b) Lanza, G.; Fragala, I. L. Top. Catal. 1999, 7, 45.
40. (c) Klesing, A.; Bettonville, S. Phys. Chem. Chem. Phys. 1999, 1, 2373.
41. (d) Fusco, R.; Longo, L.; Masi, F.; Garbassi, F. Macromol. Rapid Commun. 1998, 19, 257.
42. (e) Fusco, R.; Longo, L.; Masi, F.; Garbassi, F. Macromolecules 1997, 30, 7673.
43. (f) Bernardi, F.; Bottoni, A.; Miscione, G. P. Organometallics 1998, 17, 16.
44. (g) Chan, M. S. W.; Vanka, K.; Pye, C. C.; Ziegler, T. Organometallics 1999, 18, 4624.
45. (h) Vanka, K.; Chan, M. S. W.; Pye, C. C.; Ziegler, T. Organometallics 2000, 19, 1841.
46. (i) Vanka, K.; Ziegler, T. Organometallics 2001, 20, 905.
47. (a) Zurek, E.; Ziegler, T.; Organometallics 2002, 21, 83-92.
48. (b) Zakharov, I. I.; Zakharov, V. A. Macromol. Theory Simul. 2001, 10, 108.
49. Stephan, D. W.; Guérin, F.; Spence, R. B. v. H.; Koch, L.; Gao, X.; Brown, S. J.; Swabey, J. W.; Wang, Q.; Xu, W.; Zoricak, P.; Harrison, D. G. Organometallics 1999, 18, 2046.
50. Zhang, S.; Piers, W. E.; Gao, X.; Parvez, M. J. Am. Chem. Soc. 2000, 122, 5499.
51. Chen, Y. X.; Marks, T. J. Organometallics 1997, 16, 3649.
52. Stephan, D. W.; Stewart, J. C.; Guérin, F.; Spence, R. E. v. H.; Xu, W.; Harrison, D. G. Organometallics 1999, 18, 1116.
53. (a) Woo. T. K.; Cavallo, L.; Ziegler, T. Theor. Chim. Acta 1998, 100, 307.
54. (b) Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170.
55. (a) Baerends, E. J.; Bills, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
56. (b) Baerends, E. J.; Ros, P. Chem. Phys. 1973, 2, 52.
57. (c) te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 92, 84.
58. (d) Fonseca, C. G.; Visser, O.; Snijders, J. G.; te Velde, G.; Baerends, E. J. In Methods and Techniques in Computational Chemistry, METECC-95; Clementi, E., Corongiu, G., Eds.; STEF; Cagliari, Italy, 1995; p 305.
59. Ravenek, W. In Algorithms and Applications on Vector and Parallel Computers; te Riele, H. J. J., Dekker: T. J., vand de Horst, H. A., Eds.; Elservier: Amsterdam, 1987.
60. (a) te Velde, G.; Baerends, E. J. J. Comput. Chem. 1992, 99, 84.
61. (b) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1998, 33, 87.
62. Verslius, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322.
63. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
64. Krijn, J.; Baerends, E. J. Fit Functions in the HFS-Method; Free University of Amsterdam: Amsterdam, 1984.
65. Perdew, J. P. Phys. Rev. B 1992, 46, 6671.
66. (a) Klamt, A.; Schuurmann, G. J. Chem. Soc., Perkin Trans. 1993, 2, 799.
67. (b) Pye, C. C.; Ziegler, T. Theor. Chem. Acta 1999 V 101, 396.
68. (a) Hirshfeld, F. L. Theor. Chem. Acta 1977, 44, 129.
69. (b) Wiberg, K. B.; Rablen, P. R. J. Comput. Chem. 1993, 1412, 1504.
70. Clark, M.; Cramer, R. D. I.; van Opdenbosch, N. J. Comput. Chem. 1989, 10, 982.
71. Chan, M. S. W.; Vanka, K.; Pye, C. C.; Ziegler, T. Organometallics 1999, 18, 4624.