Computational design of C2-Symmetric Metallocene-Based catalysts for the synthesis of high molecular weight polymers from ethylene/propylene copolymerization

Organometallics

Volumn 27, Issue 24, 2008, Pages 6434-6439

  Wondimagegn, Tebikie ^a   Dongqi, Wang ^a   Razavi, Abbas ^b   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

^b TOTAL   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; CATALYSTS; COPOLYMERIZATION; ETHYLENE; HOMOPOLYMERIZATION; MOLECULAR WEIGHT; ORGANOMETALLICS; PROPYLENE;

COMPUTATIONAL DESIGNS; COMPUTATIONAL STUDIES; ELECTRONIC EFFECTS; ETHYLENE/PROPYLENE COPOLYMERIZATIONS; FLUORENYL; HIGH-MOLECULAR-WEIGHT POLYMERS; INDENYL; INDENYL LIGANDS; LOW-MOLECULAR-WEIGHT POLYMERS; METALLOCENE; METALLOCENES; POOR PERFORMANCE; ZIRCONOCENES;

POLYMERS;

EID: 61849143380     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om800731y     Document Type: Article

References (38)

1. Alt, H. G.; Köppl, A. Chem. Rev. 2000, 100, 1205.
2. Resconi, L.; Cavallo, L.; Fait, A.; Piemontesi, F. Chem. Rev. 2000, 100, 1253.
3. Razavi, A.; Thewalt, U. Coord. Chem. Rev. 2006, 250, 155.
4. Naga, N.; Ohbayashi, Y.; Mizunuma, K. Macromol. Rapid Commun. 1997, 18, 837-851.
5. Voegele, J.; Troll, C.; Rieger, B. Macromol. Chem. Phys. 2002, 203, 1918.
6. Seraidaris, T.; Lofgren, B.; Seppala, J. V.; Kaminsky, W. Polymer 2006, 47, 107.
7. Yang, X.; Zhang, Y.; Huang, J. Appl. Organometal. Chem. 2006, 20, 130.
8. Friederichs, N.; Wang, B.; Budzelaar, P. H. M.; Coussens, B. B. J. Mol. Catal. A-Chem. 2005, 242, 91.
9. Ewen, J. A.; Jones, R. L.; Razavi, A.; Ferrara, J. D. J. Am. Chem. Soc. 1988, 110, 6255.
10. Razavi, A.; Ferrara, J. J. Organomet. Chem. 1992, 435, 299.
11. Miller, S. A.; Bercaw, J. E. Organometallics 2006, 25, 3576.
12. Razavi, A.; Bellia, V.; Baekelmans, D.; Slawinsky, M.; Sirol, S.; Peters, L.; Thewalt, U. Kinet. Catal. 2006, 47, 257.
13. Spaleck, W.; Kuber, F.; Winter, A.; Rohrmann, J.; Bachmann, B.; Antberg, M.; Dolle, V.; Paulus, E. F. Organometallics 1994, 13, 954.
14. Spaleck, W.; Antberg, M.; Rohrmann, J.; Winter, A.; Bachmann, B.; Kiprof, B.; Behm, J.; Herrmann, W. A. Angew. Chem. 1992, 104, 1373.
15. Spaleck, W.; Antberg, M.; Dolle, V.; Klein, R.; Rohrmann, J.; Winter, A. New J. Chem. 1990, 14, 499.
16. Stehling, U.; Diebold, J.; Kirsten, R.; Roll, W.; Britzinger, H. H.; Jungling, S.; Mulhaupt, R.; langahuster, F. Organometallics 1994, 13, 965.
17. Wang, D.; Toamsi, S.; Razavi, A.; Ziegler, T. Organometallics 2008, 27, 2861.
18. (a) Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
19. (b) Baerends, E. J.; Ros, P. Chem. Phys. 1973, 2, 52.
20. (c) te Velde, G.; Baerends, E. J. J. Comput. Phys. 1992, 92, 84.
21. (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.
22. 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.
23. (a) te Velde, G.; Baerends, E. J. J. Comput. Chem. 1992, 99, 84.
24. (b) Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1998, 33, 87.
25. Verslius, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322.
26. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
27. (b) Perdew, J. P. Phys. Rev. B 1986, 33, 8822 Erratum,
28. (c) Perdew, J. P. Phys. Rev. B 1986, 34, 7406.
29. Snijders, J. G.; Baerends, E. J.; Ros, P. Mol. Phys. 1979, 38, 1909.
30. Boerrigter, P. M.; Baerends, E. J.; Snijders, J. G. Chem. Phys. 1988, 122, 357.
31. Ziegler, T.; Tschinke, V.; Baerends, E. J.; Snijders, J. G.; Ravenek, W. J. Phys. Chem. 1989, 93, 3050.
32. Clark, M.; Cramer, R. D. I.; van Opdenbosch, N. J. Comput. Chem. 1989, 10, 982.
33. Woo, T. K.; Cavallo, L.; Ziegler, T. Theor. Chem. Acc. 1998, 100, 307.
34. Xu, Z.; Vanka, K.; Firman, T.; Michalak, A.; Zurek, E.; Zhu, C.; Ziegler, T. Organometallics 2002, 21, 2444.
35. Spaleck, W.; Antberg, M.; Aulbach, M.; Bachmann, B.; Dolle, V.; Haftka S.; Küber, F.; Rormann, J.; Winter A. In Ziegler Catalysts; Fink G., Mülhaupt, R., Brintzinger., H.-H., Eds.; Springer-Verlag: Berlin, 1995; p 83.
36. Yahata, T.; Ushioda, T.; Uwai, T.; Nakano, M. Proceedings of The Global Business Forum, Polypropylene 2003, 12th Annual World Congress; September 15-17; Zurich, Switzerland, 2003.
37. Chen, E.; , Y.-X.; Marks, T. J. Chem. Rev. 2000, 100, 1391.
38. Froese, R. D. J. In Computational Modeling for Homogeneous and Enzymatic Catalysis. A Knowledge-Base for Designing Efficient Catalysts; Morokuma, K., Musaev, D. G., Eds.; W1LEY-VCH Verlag GmbH & Co.KGaA: Weinheim, 2008; p 149.