The role of external alkoxysilane donors on stereoselectivity and molecular weight in MgCl 2-supported Ziegler-Natta propylene polymerization: A density functional theory study

Journal of Physical Chemistry C

Volumn 116, Issue 1, 2012, Pages 1027-1033

  Wondimagegn, Tebikie ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

A-DENSITY; ALKOXY GROUP; ALKOXYSILANES; EFFICIENT CATALYSTS; ELECTRONIC CONSIDERATIONS; PROPYLENE POLYMERIZATION; SILICON ATOMS; ZIEGLER-NATTA;

DENSITY FUNCTIONAL THEORY; FUNCTIONAL POLYMERS; HYDROCARBONS; MOLECULAR WEIGHT DISTRIBUTION; STEREOSELECTIVITY;

PROPYLENE;

EID: 84855897914     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp2097789     Document Type: Article

References (59)

1. Barbe, P. C.; Ceccin, G.; Noristi, L. Adv. Polym. Sci. 1986, 81, 1-81
2. Seth, M.; Ziegler., T. Macromolecules 2003, 36, 6613-6623
3. Seth, M.; Margl, P.; Ziegler, T. Macromolecules 2002, 35, 7815-7829
4. Seth, M.; Ziegler, T. Macromolecules 2004, 37, 9191-9200
5. Flisak, Z.; Ziegler, T. DFT study of ethylene and propylene copolymerization over a heterogeneous catalyst with a coordinating lewis base. Macromolecules, 2005, 38,23, 9865-9872.
6. Correa, A.; Piemontesi, F.; Morini, G.; Cavallo, L. Macromolecules 2007, 40, 9181-9189
7. Stukalov, D. V.; Zilberberg, I. L.; Zakharov, V. A. Macromolecules 2009, 42, 8165-8171
8. Stukalov, D. V.; Zakharov, V. A. J. Phys. Chem. C 2009, 113, 21376-21382
9. Liu, B.; Nitta, T.; Nakatani, H.; Terano, M. Macromol. Symp. 2004, 213, 7-18
10. Guyot, A.; Spitz, R.; Journaud, C.; Eisenstein, O. Macromol. Symp. 1995, 89, 39-54
11. Shimozawa, K.; Saito, M.; Kataoka, T.; Chujo, R. Polym. Int. 2002, 51, 530-533
12. Stukalov, D. V.; Zakharov, V. A.; Zilberberg, I. L. J. Phys. Chem. C 2010, 114, 429-435
13. Batt-Coutrot, D.; Wolf, V.; Malinge, J.; Saudemont, T.; Grison, C.; Coutrot, P. Polym. Bull. 2005, 54, 377-385
14. Sacchi, M. C.; Forlini, F.; Tritto, I.; Locatelli, P.; Morrini, G.; Noristi, L.; Albizzati, E. Macromolecules 1996, 29, 3341-3345
15. Morrini, G.; Albizzati, E.; Balbontin, G.; Mingozzi, I.; Sacchi, M. C.; Forlini, F.; Tritto, I. Macromolecules 1996, 29, 5770-5776
16. Albizzati, E.; Giannini, G.; Norisiti, C. L.; Resconi, L. In Polypropylene Handbook, Philiips, R. A.; Wolkowicz, M. D.; Moore, E. P, Eds.; Hanser: New York, 1996; Chapter 2, pp 12-13.
17. Härkönen, M.; Seppälä, J. V. Makromol. Chem. 1991, 192, 2857-2863
18. Seppälä, J. V.; Härkönen, M.; Luciani, L. Makromol. Chem. 1989, 190, 2835-2550
19. Härkönen, M.; Kuuti, L.; Seppälä, J. V. Makromol. Chem. 1992, 193, 1413-1421
20. Chadwick, J. C.; van Kessel, G. M. M.; Sudmeijer, O. Macromol. Chem. Phys. 1995, 196, 1431-1437
21. Kang, K. K.; Shiono, T.; Jeong, Y.-T.; Lee, D.-H. J. Appl. Polym. Sci. 1999, 71, 293-301
22. Soga, K.; Shiono, T.; Dioi., Y. Makromol. Chem. 1988, 189, 1531-1541
23. Lee, D.-H; Jeong, Y.-T.; Soga, K. Ind. Eng. Chem. Res. 1992, 31, 2642-2647
24. Lee, D.-H; Jeong, Y.-T.; Soga, K.; Shiono, T. J. Appl. Polym. Sci. 1993, 47, 1449-1461
25. Busico, V.; Corradini, P.; De Martino, L.; Graziano, F.; Iadicicco, A. Makromol. Chem. 1991, 192, 49-57
26. Ikeuchi, H.; Yano, T.; Ikai, S.; Sato, H.; Yamashita, J. J. Mol. Catal. A: Chem. 2003, 193, 207-215
27. Sacchi, M. C.; Tritto, I.; Locatelli, P. Eur. Polym. J. 1988, 24, 137-140
28. Proto, A.; Oliva, L.; Pellecchia, C.; Sivak, A. J.; Cullo, L. Macromolecules 1990, 23, 2904-2907
29. Chadwick, J. C.; Morrini, G.; Albizzati, E.; Balbontin, G.; Mingozzi, I.; Christofori, A.; Sudmeijer, O.; van Kessel, G. M. M. Macromol. Chem. Phys. 1996, 197, 2501-2510
30. Gao, M.; Li, H. Petrochem. Technol. 2007, 36, 535-546
31. Himont Inc., CN Patent 1,042,157, 1990.
32. Cecchin, G.; Morini, G.; Pelloconi, A. Macromol. Symp. 2001, 173, 195-209
33. Sacchi, M. C.; Forlini, F.; Tritto, I.; Mendichi, R.; Zannoni, G.; Noristi, L. Macromolecules 1992, 25, 5914-5918
34. ExxonMobile Chemical Patents, Inc., US Patent 6,686,433, 2004.
35. Bai, X.; Gao, M.; Li, H. Petrochem. Technol. 2004, 34, 617-620
36. Toho Catalysts Co., Ltd., WO Patent 2,006,129,773, 2006.
37. Monaco, G.; Toto, M.; Guerra, G.; Corradini, P.; Cavallo, L. Macromolecules 2000, 33, 8953-8962
38. Boero, M.; Parrinello, M.; Weiss, H.; Hüffer, S. J. Phys. Chem. A 2001, 105, 5096-5105
39. Puhakka, E.; Pakkanen, T. T.; Pakkanen, T. A. Surf. Sci. 1995, 334, 289-294
40. Giannini, U. Makromol. Chem. Suppl. 1981, 4, 216-229
41. Corradini, P.; Barone, V.; Fusco, R.; Guerra, G. Gazz. Chim. Ital. 1983, 113, 601-607
42. Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41-51
43. Baerends, E. J.; Ros, P. Chem. Phys. 1973, 2, 52-59
44. te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 92, 84-98
45. 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 305-395.
46. 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.; Elsevier: Amsterdam, 1987; 109, p 1351-1358.
47. te Velde, G.; Baerends, E. J. J. Comput. Chem. 1992, 99, 84-88
48. Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1998, 33, 87-113
49. Verslius, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322-328
50. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100
51. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824
52. Clark, M.; Cramer, R. D. I.; van Opdenbosch, N. J. Comput. Chem. 1989, 10, 982-1012
53. Cossee, P. J. Catal. 1964, 3, 80-88
54. Arlman, E.; Cossee, P. J. Catal. 1964, 3, 99-104
55. Arlman, E. J. Catal. 1964, 3, 89-98
56. Ewen, J. A.; Jones, R. L.; Razavi, A.; Ferrara, J. D. J. Am. Chem. Soc. 1988, 110, 6255-6256
57. Resconi, L.; Cavallo, L.; Fait, A.; Piemontesi, F. Chem. Rev. 2000, 100, 1253-1354
58. Wondimagegn, T.; Wang, D.; Razavi, A.; Ziegler, T. Organometallics 2008, 27, 6434-6439
59. Wondimagegn, T.; Wang, D.; Razavi, A.; Ziegler, T. Organometallics 2009, 28, 1383-1390