Theoretical study of the copolymerization of ethylene and propylene by a heterogeneous ziegler-natta catalyst

Macromolecules

Volumn 37, Issue 24, 2004, Pages 9191-9200

  Seth, Michael ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYST ACTIVITY; CHEMICAL BONDS; ETHYLENE; GROWTH (MATERIALS); HOMOPOLYMERIZATION; MAGNESIUM COMPOUNDS; MATHEMATICAL MODELS; MOLECULAR ORIENTATION; MONOMERS; PROBABILITY DENSITY FUNCTION; PROPYLENE; TITANIUM;

DENSITY FUNCTIONAL THEORY (DFT); POLYMER CHAINS; STEREOSELECTIVITY; TACTIC POLYMERS;

COPOLYMERIZATION;

EID: 10044248860     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma048908n     Document Type: Article

References (51)

1. Seth, M.; Margl, P. M.; Ziegler, T. Macromolecules 2002, 35, 7815.
2. Seth, M.; Ziegler, T. Macromolecules 2003, 36, 6613.
3. Boor, John, J. Ziegler-Natta Catalysts and Polymerizations; Academic Press: New York, 1979.
4. Barbé, P. C.; Cecchin, G.; Noristi, L. Adv. Polym. Sci. 1987, 81, 1.
5. Krentzel, B. A.; Kissin, Y. V.; Kleiner, V. J.; Stotskaya, L. L. Polymers and Copolymers of Higher α-Olefins, Hanser/ Gardener, Cincinnati, OH, 1997.
6. Kissen, Y. V. Isospecific Polymerization of Olefins; Springer-Verlag: New York, 1985.
7. Giunchi, G.; Clementi, E.; Ruiz-Vizcaya, M. E.; Novaro, O. Chem. Phys. Lett. 1977, 49, 8.
8. Novaro, O.; Blaisten-Barojas, E.; Clementi, E.; Giunchi, G.; Ruiz-Vizcaya, M. E. J. Chem. Phys. 1978, 58, 2337.
9. Fujimoto, H.; Yamasaki, T.; Mizutani, H.; Koga, N. J. Am. Chem. Soc. 1985, 107, 6157.
10. Sakai, S. J. Phys. Chem. 1994, 98, 12053.
11. Sakai, S. Int. J. Quantum Chem. 1997, 65, 739.
12. Colbourn, E. A.; Cox, P. A.; Carruthers, B.; Jones, P. J. V. J. Mol. Catal. 1994, 4, 805.
13. Jensen, V. R.; Borve, K. J.; Ystenes, M. J. Am. Chem. Soc. 1995, 117, 9.
14. Lin, J. S.; Catlow, C. R. A. J. Mol. Catal. 1993, 3, 1217.
15. Lin, J. S.; Catlow, C. R. A. J. Catal. 1995, 157, 145.
16. Cavallo, L.; Guerra, G.; Corradini, P. J. Am. Chem. Soc. 1998, 120, 2428.
17. Monaco, G.; Toto, M.; Guerra, G.; Corradini, P.; Cavello, L. Macromolecules 2000, 33, 8953.
18. Gale, J. D.; Catlow, C. R. A.; Gillan, M. J. Top. Catal. 1999, 9, 235.
19. Puhakka, E.; Pakkanen, T. T.; Pakkanen, T. A. Surf. Sci. 1995, 334, 289.
20. Puhakka, E.; Pakkanen, T. T.; Pakkanen, T. A. J. Mol. Catal. A 1997, 120, 143.
21. Shiga, A.; Kawamura-Kuribayashi, H.; Sasaki, T. J. Mol. Catal. A 1995, 98, 15.
22. Boero, M.; Parrinello, M.; Terakura, K. J. Am. Chem. Soc. 1998, 120, 2746.
23. Boero, M.; Parrinello, M.; Hüffer, S.; Weiss, H. J. Am. Chem. Soc. 2000, 122, 501.
24. Boero, M.; Parrinello, M.; Weiss, H.; Hüffer, S. J. Phys. Chem. A 2001, 105, 5096.
25. Boero, M.; Parrinello, M.; Terakura, K.; Weiss, H. Mol. Phys. 2002, 100, 2935.
26. Costuas, K.; Parrinello, M. J. Phys. Chem. B 2002, 106, 4477.
27. Weiss, H.; Boero, M.; Parinello, M. Macromol. Symp. 2001, 173, 137.
28. Toto, M.; Morini, G.; Guerra, G.; Corradini, P.; Cavallo, L. Macromolecules 2000, 33, 1134.
29. Martinsky, C.; Minot, C. Surf. Sci. 2000, 467, 152.
30. Martinsky, C.; Minot, C.; Ricart, J. Surf. Sci. 2001, 490, 237.
31. Skalli, M. K.; Markovits, A.; Belmajdoub, A. Catal. Lett. 2001, 76, 7.
32. Markovits, A.; Minot, C. Int. J. Quantum Chem. 2002, 89, 389.
33. Bhaduri, S.; Mukhopadhyay, S.; Kulkarni, S. J. Organomet. Chem. 2003, 671, 101.
34. Mukhopadhyay, S.; Kulkarni, S.; Bhaduri, S. J. Mol. Struct. (THEOCHEM) 2004, 673, 65.
35. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
36. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
37. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
38. Te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; Van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931.
39. Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
40. Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322.
41. Te Velde, G.; Baerends, E. J. Phys. Rev. B 1991, 44, 7888.
42. Fonseca Guerra, C.; Snijders, J. G.; Te Velde, G.; Baerends, E. J. Theor. Chim. Acta 1998, 99, 391.
43. Dorrepaal, J. Appl. Crystallogr. 1984, 17, 483.
44. Krijn, J.; Baerends, E. J. Fit Functions in the HFS Method, Tech. rep., Department of Theoretical Chemistry, Free University, Amsterdam, The Netherlands, 1984.
45. Clark, M.; Cramer, R D, I.; Van Opdenbosch, N. J. Comput. Chem. 1989, 10, 982.
46. Rappé, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W A, I.; Skiff, W. M. J. Am. Chem. Soc. 1992, 114, 10024.
47. Michalak, A.; Ziegler, T. Organometallics 1999, 18, 3998.
48. Froese, R. D. J.; Musaev, D. G.; Morokuma, K. J. Mol. Struct. (THEOCHEM) 1999, 461, 121.
49. Cossee, P. J. Catal. 1964, 3, 80.
50. Arlman, E. J. Catal. 1964, 3, 89.
51. Arlman, E.; Cossee, P. J. Catal 1964, 3, 99.