On the mechanism of polymerization of acrylates by zirconocene complexes, an ab initio and density functional theory MO study

Macromolecules

Volumn 32, Issue 13, 1999, Pages 4204-4213

  Sustmann, Reiner ^a   Sicking, Willi ^a   Bandermann, Friedhelm ^a   Ferenz, Michael ^a  

^a UNIVERSITY OF DUISBURG ESSEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CATALYSIS; CATIONIC POLYMERIZATION; CHEMICAL BONDS; MOLECULAR ORIENTATION; POLYMETHYL METHACRYLATES; PROBABILITY DENSITY FUNCTION; ZIRCONIUM COMPOUNDS;

CATALYTIC CYCLES; TACTICITY; ZIRCONOCENE;

ACRYLICS;

EID: 0032640154     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma990382x     Document Type: Article

References (28)

1. Farnham, W. B.; Hertler, W. R. U. S. Patent 4,728,706, 1988.
2. (a) Collins, S.; Ward, D. G. J. Am. Chem. Soc. 1992, 114, 5460-5462.
3. (b) Collins, S.; Ward, D. G.; Suddaby, K. H. Macromolecules 1894, 27, 7222-7224.
4. Li, Y.; Ward, D. G.; Reddy, S, S.; Collins, S. Macromolecules, 1997, 30, 1875-1883.
5. Soga, K.; Deng, H.; Yano, Y.; Shiono, T. Macromolecules, 1994, 27, 7938-7940.
6. (e) Deng, H.; Shiono, T.; Soga, K. Macromol. Chem. Phys. 1995, 196, 1971-1981.
7. (f) Deng, H.; Shiono, T.; Soga, K. Macromolecules 1995, 28, 3067-3073.
8. (g) Deng, H.; Soga, K. Macromolecules 1996, 29, 1847-1848.
9. (h) Y.-X. Chen, Y.-X.; Metz, M. V.; Li, L.; Stern, C. L.; Marks, Z. J. J. Am. Chem. Soc. 1998, 120, 6287-6305.
10. (a) Bray, M. R.; Deeth, R. J.; Paget, V. J. Prog. React. Kinet. 1996, 21, 199-214.
11. (b) Woo, T. K.; Fan, L.; Ziegler, T. In Ziegler Catalysts; Fink, G., Mülhaupt, R., Brintzinger, H. H., Eds.; Springer-Verlag: Berlin, 1995; pp 291-315.
12. Koga, N.; Yoshida, T.; Morokuma, K. Ibid. pp 275-289.
13. Angermund, K,; Hanuschik, A.; Nolte, M. Ibid. pp 253-274.
14. (e) Endo, J.; Koga, N.; Morokuma, K. Organometallics 1993, 12, 2777-2787.
15. (f) Yoshida, T.; Koga, N.; Morokuma, K. Ibid. 1995, 14, 746-758.
16. (g) Leek, v. d. Y.; Angermund, K.; Refke, M.; Kleinschmidt, R.; Goretzki, R.; Fink. G. Chem.-Eur. J. 1997, 31, 585-591.
17. (h) Margl, P.; Deng, L.; Ziegler, T. J. Am. Chem. Soc. 1999, 121, 154-162.
18. Gaussian 94, Revision E.2. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian, Inc., Pittsburgh, PA, 1995.
19. Andrae, D.; Häussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1990, 77, 123-141.
20. Loncharich, R. J.; Schwartz, T. R.; Houk, K. N. J. Am. Chem. Soc. 1987, 109, 14-23.
21. Hunter, W. E.; Hrncir, D. C.; Bynum, R. v.; Penttila, R. A.; Atwood, J. L. Organometallics 1983, 2, 750-755.
22. Yang, X.; Stern, C. L.; Marks, T. J. J. Am. Chem. Soc. 1991, 113, 3623-3625.
23. Woo, T. K.; Fan, L. Y.; Ziegler, T. Organometallics 1994, 13, 2252-2261.
24. Jordan, R. F.; Bajgur, C. S.; Willet, R.; Scott, B. J. Am. Chem. Soc. 1986, 108, 7410-7411.
25. Garcia, J. I.; Martinez-Merino, V.; Mayoral, J. A. J. Org. Chem. 1998, 63, 2321-2324.
26. (a) Yasuda, H.; Yamamoto, H.; Yokota, K.; Miyake, S.; Nakamura, A. J. J. Am. Chem. Soc. 1992, 114, 4908-4910.
27. (b) Yasuda, H.; Yamamoto, H.; Yamashita, M.; Yokota, K.; Nakamura, A.; Miyake, S.; Kai, Y.; Kaneshisa, N. Macromolecules 1993, 26, 7134-7143.
28. Chandrasekhar, J.; Smith, S. F.; Jorgensen, W. L. J. Am. Chem. Soc. 1985, 107, 154-163.