A density functional study of Ti/MgCl2-supported Ziegler-Natta catalysts

Topics in Catalysis

Volumn 9, Issue 3-4, 1999, Pages 235-250

  Gale, Julian D ^a   Catlow, C Richard A ^b   Gillan, Michael J ^c  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

^b DAVY FARADAY RESEARCH LABORATORY   (United Kingdom)

^c UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

Adsorption; Density functional theory; Polymerisation; Ziegler Natta

Indexed keywords

EID: 0033208190     PISSN: 10225528     EISSN: None     Source Type: Journal    
DOI: 10.1023/a:1019174908887     Document Type: Note

References (26)

1. J. Boor Jr., Ziegler-Natta Catalysts and Polymerisation (Academic Press, New York, 1979).
2. S. Weber, J.C.W. Chien and Y. Hu, in: Transition Metals and Organometallics as Catalysts for Olefin Polymerisation, eds. W. Kaminsky and H. Sinn (Springer, Berlin, 1988) p. 45.
3. P. Cossee, J. Catal. 3 (1964) 80.
4. J.S. Lin and C.R.A. Catlow, J. Mater. Chem. 3 (1993) 1217.
5. J.S. Lin and C.R.A. Catlow, J. Catal. 157 (1995) 145.
6. E.A. Colbourn, P.A. Cox, B. Carruthers and P.J.V. Jones, J. Mater. Chem. 4 (1994) 805.
7. E. Puhakka, T.T. Pakkanen and T.A. Pakkanen, J. Phys. Chem. A 101 (1997) 6063.
8. O. Novaro, E. Blaisten-Barojas, E. Clementi, G. Giunchi and M.E. Ruiz-Vizcaya, J. Chem. Phys. 68 (1978) 2337.
9. J. Sauer, P. Ugliengo, E. Garrone and V.R. Saunders, Chem. Rev. 94 (1994) 2095.
10. U. Eichler, C.M. Kölmel and J. Sauer, J. Comput. Chem. 18 (1996) 463.
11. S.P. Greatbanks, P. Sherwood and I.H. Hillier, J. Phys. Chem. 98 (1994) 8134.
12. M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Rev. Mod. Phys. 64 (1992) 1045.
13. J.P. Perdew, in: Electronic Structure of Solids '91, eds. P. Zeische and H. Eschrig (Akademie, Berlin, 1991).
14. L.J. Clarke, I. Stich and M.C. Payne, Comp. Phys. Comm. 72 (1992) 14.
15. M. Kimura, K. Kimura, M. Aoki and S. Shibata, Bull. Chem. Soc. Japan 29 (1956) 95.
16. 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. Petersson, 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. Challcombe, 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 and J.A. Pople, Gaussian94, Revision D.3 (Gaussian Inc., Pittsburgh, PA, 1995).
17. A. Schäfer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100 (1994) 5829.
18. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
19. C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37 (1988) 785.
20. I.W. Bassi, F. Polato, M. Calcaterra and J.C.J. Bart, Zeitschrift für Krist. 159 (1982) 297.
21. F. Gygi, Phys. Rev. B 51 (1995) 11190.
22. P.W. Fowler, Mol. Simul. 4 (1990) 313.
23. H. Kawamura-Kuribayashi, N. Koga and K. Morokuma, J. Am. Chem. Soc. 114 (1992) 2359.
24. F.U. Axe and J.M. Coffin, J. Phys. Chem. 98 (1994) 2567.
25. G. Natta and I. Pasquon, Adv. Catal. 11 (1959) 1.
26. J.C.W. Chien, J. Am. Chem. Soc. 81 (1959) 86.