Quantum chemical investigation of the initial steps of the yttrium-mediated polymerization of ethene and propene

Zeitschrift fur Anorganische und Allgemeine Chemie

Volumn 626, Issue 2, 2000, Pages 392-399

  Sändig, Nadja ^a   Dargel, Thomas K ^a   Koch, Wolfram ^a,b  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

^b Gesellschaft Deutscher Chemiker   (Germany)

Author keywords

Density functional theory; Polymerizations; Yttrium hydride catalyst

Indexed keywords

EID: 0034424094     PISSN: 00442313     EISSN: None     Source Type: Journal    
DOI: 10.1002/(sici)1521-3749(200002)626:2<392::aid-zaac392>3.0.co;2-2     Document Type: Article

References (45)

1. a) K. Ziegler Adv. Organomet. Chem. 1968, 6, 1-17; Nobel Prize Lectures Chemistry 1963-1970, Amsterdam: Elsevier, 1972;
2. a) K. Ziegler Adv. Organomet. Chem. 1968, 6, 1-17; Nobel Prize Lectures Chemistry 1963-1970, Amsterdam: Elsevier, 1972;
3. b) K. Ziegler, E. Holzkamp, H. Breil, H. Martin J. Angew. Chem. 1955, 67, 541;
4. c) G. Natta, P. Pino, F. Corradini, E. Mantica, G. Mazzanti, G. J. Moraglio Am. Chem. Soc. 1955, 77, 1708.
5. a) H. H. Brintzinger, D. Fischer, R. Mühlhaupt, B. Rieger, R. M. Waymouth Angew. Chem., Int. Ed. Engl. 1995, 34, 1143;
6. b) A. Andersen, H. G. Cordes, J. Herwig, W. Kaminsky, A. Merck, R. Mottweiler, J. Pein, H. Sinn, H.-J. Vollmer, Angew. Chem., Int. Ed. Engl. 1976, 15, 630;
7. c) J. A. Ewen J. Am. Chem. Soc. 1984, 106, 6355;
8. d) W. Kaminsky, K. Külper, H. H. Brintzinger, F. R. W. P. Wild Angew. Chem., Int. Ed. Engl. 1985, 24, 507;
9. d) J. A. Ewen, R. L. Jones, A. Razavi, J. D. Ferrara J. Am. Chem. Soc. 1988, 110, 6255.
10. a) D. R. Armstrong, P. G. Perkins, J. J. P. Stewart J. Chem. Soc., Dalton Trans. 1972, 1972;
11. b) P. Cassoux, F. Crasnier, J.-F. Labarre J. Organomet. Chem. 1979, 165, 303;
12. c) R. J. McKinney J. Chem. Soc., Chem. Commun. 1980, 490;
13. d) M.-H. Prosenc, C. Janiak, H.-H. Brintzinger Organometallics 1992, 77, 4036;
14. e) H. Kawamura-Kuribayashi, N. Koga, K. Morokuma, J. Am. Chem. Soc. 1992, 774, 8687;
15. f) H. Kawamura-Kuribayashi, N. Koga, K. Morokuma J. Am. Chem. Soc. 1992, 114, 2359;
16. g) H. Weiss, M. Ehrig, R. Ahlrichs J. Am. Chem. Soc. 1994, 116, 4919;
17. h) P. E. M. Siegbahn Chem. Phys. Lett. 1993, 205, 290;
18. i) E. P. Bierwagen, J. E. Bercaw, W. A., III Goddard J. Am. Chem. Soc. 1994, 116, 1481;
19. j) T. Yoshida, N. Koga, K. Morokuma Organometallics 1995, 14, 746;
20. k) L. Fan, D. Harrison, T. K. Woo, T. Ziegler Organometallics 1995, 14, 2018;
21. l) T. K. Woo, L. Fan, T. Ziegler in 40 Year Ziegler-Catalysts, Freiburg/Breisgau, Germany, 1993;
22. F. U. Axe, J. M. Coffin J. Phys. Chem. 1994, 98, 2567.
23. a) G. Jeske, H. Lauke, H. Mauermann, P. N. Swespston, H.Schumann, T.J.Marks J. Am. Chem. Soc. 1985, 107, 8091;
24. b) G. Jeske, L. E. Schock, P. N. Swespston, H. Schumann, T. J. Marks J. Am. Chem. Soc. 1985, 107, 8103;
25. c) G. Jeske, H. Lauke, H. Mauermann, H. Schumann, T. J. Marks J. Am. Chem. Soc. 1985, 107, 8111.
26. G. Jeske, H. Lauke, H. Mauermann, P. N. Swepston, H. Schumann, T. J. Marks J. Am. Chem. Soc. 1985, 107, 8091.
27. W. Koch, R. H. Hertwig in The Encyclopedia of Computational Chemistry, P. v. R. Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollmann, H. F. Schaefer III, P. R. Schreiner, Eds.; John Wiley & Sons, Chichester, 1998.
28. J. P. Perdew Phys. Rev. 1992, B 45, 13244.
29. N. Godbout, D. R. Salahub, J. Andzelm, E. Wimmer Can. J. Chem. 1992, 70, 560.
30. DGAUSS version 4.1, Oxford-Molecular, Inc., Beaverton, OR. a) D. A. Dixon, J. Andzelm, G. Fitzgerald, E. Wimmer, P. Jasien in Density Functional Methods in Chemistry, J. K. Labanowski, J. W. Andzelm, eds., Springer-Verlag, New York, 1991; b) J. Andzelm, E. Wimmer J. Chem. Phys. 1992, 96, 1280; c) H. Chen, M. Krasowski, G. Fitzgerald J. Chem. Phys. 1993, 98, 8710; d) A. Komornicki, G. Fitzgerald J. Chem. Phys. 1993, 98, 1398.
31. DGAUSS version 4.1, Oxford-Molecular, Inc., Beaverton, OR. a) D. A. Dixon, J. Andzelm, G. Fitzgerald, E. Wimmer, P. Jasien in Density Functional Methods in Chemistry, J. K. Labanowski, J. W. Andzelm, eds., Springer-Verlag, New York, 1991; b) J. Andzelm, E. Wimmer J. Chem. Phys. 1992, 96, 1280; c) H. Chen, M. Krasowski, G. Fitzgerald J. Chem. Phys. 1993, 98, 8710; d) A. Komornicki, G. Fitzgerald J. Chem. Phys. 1993, 98, 1398.
32. DGAUSS version 4.1, Oxford-Molecular, Inc., Beaverton, OR. a) D. A. Dixon, J. Andzelm, G. Fitzgerald, E. Wimmer, P. Jasien in Density Functional Methods in Chemistry, J. K. Labanowski, J. W. Andzelm, eds., Springer-Verlag, New York, 1991; b) J. Andzelm, E. Wimmer J. Chem. Phys. 1992, 96, 1280; c) H. Chen, M. Krasowski, G. Fitzgerald J. Chem. Phys. 1993, 98, 8710; d) A. Komornicki, G. Fitzgerald J. Chem. Phys. 1993, 98, 1398.
33. DGAUSS version 4.1, Oxford-Molecular, Inc., Beaverton, OR. a) D. A. Dixon, J. Andzelm, G. Fitzgerald, E. Wimmer, P. Jasien in Density Functional Methods in Chemistry, J. K. Labanowski, J. W. Andzelm, eds., Springer-Verlag, New York, 1991; b) J. Andzelm, E. Wimmer J. Chem. Phys. 1992, 96, 1280; c) H. Chen, M. Krasowski, G. Fitzgerald J. Chem. Phys. 1993, 98, 8710; d) A. Komornicki, G. Fitzgerald J. Chem. Phys. 1993, 98, 1398.
34. a) P. J. Stephens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch J. Phys. Chem., 1994, 98, 11623;
35. b) Gaussian 94, Revision B.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Peterson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. DeFrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, J. A. Pople, Gaussian, Inc.: Pittsburgh PA, 1995.
36. A. D. Becke J. Chem. Phys. 1993, 98, 5648; ibid. 1993, 98, 1372.
37. A. D. Becke J. Chem. Phys. 1993, 98, 5648; ibid. 1993, 98, 1372.
38. D. Andrae, U Haeussermann, M. Dolg, H. Stoll, H. Preuss Theor. Chim. Ada 1990, 77, 123.
39. M. J. Frisch, J. A. Pople, J. S. Binkley J. Chem. Phys. 1984, 80, 3265.
40. a) A. E. Reed, L. A. Curtiss, F. Weinhold Chem. Rev. 1988, 88, 899;
41. b) E. D. Glendening, A. E. Reed, J. E. Carpenter, F. Weinhold, NBO version 3.1 as implemented in Gaussian 94.
42. Strictly speaking the wave functions used in the analysis correspond to the Kohn-Sham Slater determinants describing the non-interacting reference systems and not the real, interacting species. However, for all practical purposes these wave functions can be analyzed like regular wave functions in conventional ab initio calculations.
43. T. Ziegler, E. Folga, A. Berces J. Am. Chem. Soc. 1993, 115, 636.
44. T. K. Woo, L. Fan, T. Ziegler Organometallics 1994, 13, 2252.
45. K. H. Den Haan, J. L. de Boer, J. H. Teuben J. Organomet. Chem. 1987, 327, 31.