A combined density functional theory and molecular mechanics (QM/MM) study of single-site ethylene polymerization catalyzed by [(C6H 5N=CH)C4H3N]2-RM+ {M = Ti, Zr} in the presence of the counterion CH3B(C6F 5)3-

Organometallics

Volumn 23, Issue 12, 2004, Pages 2900-2910

  Vanka, Kumar ^a   Xu, Zhitao ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; CATALYSTS; CHELATION; CHEMICAL BONDS; ENTHALPY; ETHYLENE; INTEGRATION; MOLECULAR DYNAMICS; MONOMERS; OPTIMIZATION; POLYMERIZATION; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; REACTION KINETICS; SEPARATION;

ANCILLARY LIGANDS; INSERTION BARRIER; MOLECULAR MECHANICS; STERIC CONGESTION;

ORGANOMETALLICS;

EID: 2942702025     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om034349h     Document Type: Article

References (64)

1. (a) Resconi, L.; Cavallo, L.; Fait, A.; Piemontesi, F. Chem. Rev. 2000, 100, 1253.
2. (b) Mashima, K.; Nakayama, Y.; Nakamura, A. Adv. Polym. Sci. 1997, 133, 1.
3. (c) Alt, H. G.; Koppl, A. Chem. Rev. 2000, 100, 1205.
4. Metallocene-Catalyzed Polymers: Materials, Properties, Processing and Markets; Benedikt, G. M., Goodall, B. L., Eds.; Plastic Design Library: New York, 1998.
5. (a) Britovsek, G. P.; Gibson, V. C.; Waas, D. F. Angew. Chem., Int. Ed. 1999, 35, 429.
6. (b) Liang, L.-C.; Sohrook, R. R.; Devis, W. M.; McConville, D. H. J. Am. Chem. Soc. 1999, 121, 5797.
7. (c) Baumann, R.; Stumpf, R.; Davis, W. M.; Liang, l.-C.; Schrock, R. R. J. Am. Chem. Soc. 1999, 121, 7822.
8. (d) Guerin, F.; Stewart, J. C.; Beddie, C.; Stephan, D. W.; Organometallics 2000, 19, 2994.
9. (e) Yue, N.; Hollink, E.; Guerin, P.; Stephan, D. W. Organometallics 2001, 20, 4424.
10. Yoshida Y.; Matsui, S.; Takagi, Y.; Mitani, M.; Nitabaru, M.; Nakano, T.; Tanaka, H.; Fujita, T. Chem. Lett. 2000, 1270.
11. (a) Mataugi, T.; Matsui, S.; Kojoh, S.; Takagi, Y.; Imoue, Y.; Nakano, T.; Fujita, T.; Kashiwa, N. Macromolecules 2002, 35, 4880.
12. (b) Yoshida, Y.; Matsui, S.; Takagi, Y.; Mitani, M.; Nakano, T.; Tanaka, H.; Kashiwa, N.; Fujita, T. Organometallics 2001, 20, 4793.
13. (c) Matsui, S.; Mitani, M.; Saito, J.; Tohi, Y.; Makio, H.; Matsukawa, N.; Takagi, Y.; Tsuru, K.; Nitabaru, M.; Nakano, T.; Tanaka, H.; Kashiwa, N.; Fujita, T. J. Am. Chem. Soc. 2001, 723, 6847.
14. (d) Mitani, M.; Mohri, J.; Yoshida, Y.; Saito, J.; Ishii, S, Tsuru, K.; Matsui, S.; Furuyama, R.; Nakano, T.; Tanaka, H.; Kojoh, S.; Matsugi, T.; Norio, K.; Fujita, T. J. Am. Chem. Soc. 2002, 124, 3827.
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.; Blöchl, P. E.; Ziegler, T. J. Am. Chem. Soc. 1996, 118, 4434.
18. (a) Yang, X.; Stern, C. L.; Marks, T. J. J. Am. Chem. Soc. 1994, 116, 10015.
19. (b) Deck, P. A.; Marks, T. J. J. Am. Chem. Soc. 1995, 117, 6128.
20. (c) Jia, L.; Stern, C. L.; Marks, T. J. Organometallics 1997, 16, 842.
21. (d) Li, L.; Marks, T. J. Organometallics 1998, 17, 3996.
22. (e) Chan, M. S. W.; Ziegler, T. Organometallics 2000, 19, 5182.
23. Nifant'ev, I. E.; Ustynyuk, L. Y.; Laikov, D. N. Organometallics 2001, 20, 5375.
24. (a) Lanza, G.; Fragala, I. L.; Marks, T. J. Organometallics 2002, 21, 5594.
25. (b) Fusco, R.; Longo, L.; Masi, F.; Garbassi, F. Macromol. Rapid Commun. 1998, 19, 257.
26. (c) Bernardi, F.; Bottoni, A.; Miscione, G. P. Organometallics 1998, 17, 16.
27. (d) Chan, M. S. W.; Vanka, K.; Pye, C. C.; Ziegler, T. Organometallics 1999, 18, 4624.
28. Vanka, K.; Ziegler, T. Organometallics 2001, 20, 905.
29. (f) Zurek, E.; Woo, T. K.; Firman, T.; Ziegler, T. Inorg. Chem. 2001, 40, 361.
30. (g) Zurek, E.; Ziegler, T. Inorg. Chem. 2001, 40, 3279.
31. (h) Zurek, E.; Ziegler, T. Organometallics, accepted for publication.
32. (a) Vanka, K.; Xu, Z.; Ziegler, T. Isr. J. Chem. 2002, 42 (4), 403.
33. (b) Xu, Z.; Vanka, K.; Firman. T.; Michalak, A.; Zurek, E.; Zhu, C.; Ziegler, T. Organometallics 2002, 21, 2444.
34. (c) Xu, Z.; Vanka, K.; Ziegler, T. Organometallics, accepted for publication.
35. (d) Ziegler, T.; Vanka, K.; Xu, Z. To be submitted.
36. (e) Zurek, E.; Ziegler, T. Faraday Discuss. 2003, 124, 93.
37. (f) Vanka, K.; Xu, Z.; Ziegler, T. Can. J. Chem., accepted for publication.
38. (g) Vanka, K.; Xu, Z.; Ziegler, T. Macromol. Symp., accepted for publication.
39. (h) Xu, Z.; Vanka, K.; Ziegler, T. Macromol. Symp., accepted for publication.
40. (a) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1978, 2, 41.
41. (b) Baerends, E. J.; Ros, P. Chem. Phys. 1973, 2, 52.
42. (c) te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 92, 84.
43. (d) Fonseoa, 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.; STEP: Cagliari, 1995; p 305.
44. Ravenek, W. In Algorithms and Applications on Vector and Parallel Computers; te Riele, H. J. J., Dekker, T. J., van de Horst, H. A., Eds.; Elservier: Amsterdam, The Netherlands, 1987.
45. (a) te Velde, G.; Baerends, E. J. J. Comput. Chem. 1992, 99, 84.
46. (b) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1998, 33, 87.
47. Verslius, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322.
48. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 68, 1200.
49. Krijn, J.; Baerends, E. J. Fit Functions in the NFS-Method; Free University of Amsterdam, 1984.
50. Perdew, J. P. Phys. Rev. B 1992, 46, 6671.
51. (a) Klamt, A.; Schuunnann, G. J. Chem. Soc., Perkin Trans. 1993, 2, 799.
52. (b) Pye, C. C.; Ziegler, T. Theor. Chem. Acc. 1999, 101, 396.
53. (a) Clark, M.; Cramer, R. D., III; van Opdenbosch, N. J. Comput. Chem. 1989, 10, 982.
54. (b) Woo, T. K.; Cavallo, L.; Ziegler, T. Theor. Chim. Acta 1998, 100, 307.
55. (c) Maseras, F.; Morokuma, K. J. Comput. Chem. 1998, 16, 1170.
56. Liu, Z.; Somsook, E.; White, C. B.; Rosaaen, K. A.; Landis, C. R. J. Am. Chem. Soc. 2001, 123, 11193.
57. Ittel, S. D.; Johnson, L. K.; Brookhart, M. Chem. Rev. 2000, 100, 1169.
58. Soollard, J. D.; McConville, D. H. J. Am. Chem. Soc. 1996, 118, 10008.
59. (a) Deng, L.; Margl, P.; Ziegler, T. J. Am. Chem. Soc. 1997, 119, 1094.
60. (b) Deng. L.; Woo, T. K.; Cavallo, L.; Margl, P. M.; Ziegler, T. J. Am. Chem. Soc. 1997, 119, 6177.
61. (c) Deng. L.; Ziegler, T.; Woo, T. K.; Margl, P. M.; Fan, L. Organometallics 1998, 17, 3240.
62. (d) Woo, T. K.; Ziegler, T. J. Organometollic Chem. 1999, B91, 204.
63. Seth, M.; Ziegler, T. Macromolecules 2003, 36, 6613.
64. Vanka, K.; Ziegler, T. Work in progress.