Structure-activity relationship study of the metallocene catalyst activity in ethylene polymerization

Organometallics

Volumn 24, Issue 21, 2005, Pages 5095-5102

  Cruz, Victor L ^a   Ramos, Javier ^b   Martinez, Sonia ^b   Muñoz Escalona, Antonio ^b   Martinez Salazar, Javier ^b  

^a CSIC Centro Tecnico de Informatica CTI   (Spain)

^b INSTITUTO DE ESTRUCTURA DE LA MATERIA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; COMPLEXATION; CORRELATION METHODS; DRUG DOSAGE; MOLECULAR STRUCTURE; OLEFINS; PROBABILITY DENSITY FUNCTION;

DRUG DESIGN; OLEFIN POLYMERIZATION; SINGLE-SITE CATALYSTS; THREE-DIMENSIONAL QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

CATALYST ACTIVITY;

EID: 27144495045     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om050458f     Document Type: Article

References (34)

1. Sinn, H.; Kaminsky, W.; Vollmer, H. J.; Woldt, R. DE Patent Appl. p 3007725, 1980.
2. Zurek, E.; Ziegler, T. Prog. Polym. Sci. 2004, 29, 107.
3. Lanza, G.; Fragala, I. L.; Marks, T. J. Organometallics 2002, 21, 5594.
4. Reddy, S. S.; Sivaram, S. Prog. Polym. Sci. 1995, 20, 309.
5. Kaminsky, W. Macromol. Chem. Phys. 1996, 197, 3907.
6. Haider, N.; Exposito M. T.; Muñoz-Escalona, A.; Ramos, J.; Méndez, L.; Martinez-Salazar, J. Polym. Sci. Part A 2004, submitted for publication.
7. Alt, H. G.; Koppl, A. Chem. Rev. 2000, 100, 1205.
8. Martin, Y. C. Quantitative Drug Design; Marcel Dekker: New York, 1978.
9. Kubinyi H. In The Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III, Schreiner, P. R., Eds.; John Wiley & Sons: Chichester, 1998; pp 448-460.
10. Cruciani, G.; Baroni, M.; Clementi, S.; Costantino, G.; Riganelli, D.; Skagerberg, B. J. Chemom. 1992, 6, 335.
11. Möring, P. C. J. Mol. Catal. 1992, 77, 41.
12. Yao, S.; Shoji, T.; Iwamoto, Y.; Kamei, E. Comput. Theor. Polym. Sci. 1999, 9, 41.
13. Linnolahti, M.; Pakkanen, T. A. Macromolecules 2000, 33, 9205.
14. Cruz, V.; Ramos, J.; Muñoz-Escalona, A.; Lafuente, P.; Peña, B.; Martínez-Salazar, J. Polymer 2004, 45, 2061.
15. Becke, A. D. Phys. Rev. A 1998, 38, 3098.
16. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
17. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, E.; Burant, J. C.; Dapprich, S.; Millan, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuk, A. D.; Raghavachari, K.; Foresman, J. B.; Ciolowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T. A.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Reploge, E. S.; Pople, J. A. Gaussian98 (Revision A. 1); Gaussian Inc.: Pittsburgh, PA, 1998.
18. Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361.
19. Clark, M.; Cramer, R. D., III; Van Opdenbosch, N. J. Comput. Chem. 1989, 10, 982.
20. Yang, W.; Parr, R. G. Proc. Natl. Acad. Sci. U.S.A. 1985, 82, 6723.
21. Geerlings, P.; De Proft, F.; Langenaeker, W. Density Functional Theory: A Source of Chemical Concepts and a Cost-Effective Methodology for their Calculation; Academic Press: New York, 1999; p 303.
22. Harbola, M. K.; Chattaraj, P. K.; Parr, R. G. Isr. J. Chem. 1991, 35, 395.
23. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford Univertsity Press: New York, 1989.
24. Cramer, R. D., III; Patterson, D. E.; Bunce, J. D. J. Am. Chem. Soc. 1988, 110, 5959.
25. SYBYL, Molecular Modeling System; Tripos Inc.: 1699 S. Hanley Ed., St. Louis, MO 63144.
26. Martin, Y. C.; Kim, K. H.; Liu, C. T. In Advances in Quantitative Structure-Property Relationships; Charton, M., Eds.; JAI Press: Greenwich, CT, 1996; Vol. 1, pp 1-52.
27. Rännar, S.; Lindgren, F.; Geladi, P.; Wold, S. J. Chemom. 1994, 8, 111.
28. Wold, S.; Ruhe, A.; Wold, H.; Dunn, W. J. SIAM J. Sci. Stat. Comput. 1984, 5, 735.
29. Cramer, R. D., III; Bunce, J. D.; Patterson, D. E.; Frank, I. E. Quant. Struct.-Act. Relat. 1988, 7, 18.
30. Clark, M.; Cramer, R. D., III. Quant. Struct.-Act. Relat. 1993, 12, 137.
31. Cramer, R. D., III; DePriest, S. A.; Patterson, D. E.; Hecht, P. In 3D QSAR in Drug Design: Theory, Methods and Applications; Kubinyi, H., Ed.; Kluwer-ESCOM: Dordrecht, 2000; pp 443-485.
32. Wade, R. C. In 3D QSAR in Drug Design: Theory, Methods and Applications; Kubinyi, H., Ed.; Kluwer/ESCOM: Dordrecht, 2000; pp 486-505.
33. Clementi, S.; Cruciani, G.; Baroni, M.; Costantino, G. Series Design. In 3D QSAR in Drug Design: Theory, Methods and Applications; Kubinyi, H., Ed.; Kluwer/ESCOM: Dordrecht, 2000; pp 443-485.
34. Baroni, M.; Costantino, G.; Cruciani, G.; Riganelli. D.; Valigi, R.; Clementi, S. Quant. Struct.-Act. Relat. 1993, 12, 9.