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Volumn 592, Issue 1, 1999, Pages 11-21

A density functional study on the formation of stereoerrors in the stereoselective propene polymerization with zirconocene catalysts

(4) Lohrenz, John C W a,b Buhl M a,c Weber, M a Thiel, Walter a,c

a UNIVERSITY OF ZURICH (Switzerland)

b BAYER AG (Germany)

c MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG (Germany)

Author keywords

DFT; Propene polymerization; Stereoerrors; Zirconocene catalysts

Indexed keywords

EID: 0003052445 PISSN: 0022328X EISSN: None Source Type: Journal
DOI: 10.1016/S0022-328X(99)00438-6 Document Type: Article

Times cited : (26)

References (63)

1
- 0000868845
- H.H. Brintzinger, D. Fischer, R. Mülhaupt, B. Rieger, R.M. Waymouth, Angew. Chem. 107 (1995) 1255; Angew. Chem. Int. Ed. Engl. 34 (1995) 1143.
- (1995) Angew. Chem. , vol.107 , pp. 1255
- Brintzinger, H.H.¹ Fischer, D.² Mülhaupt, R.³ Rieger, B.⁴ Waymouth, R.M.⁵

2
- 33746295241
- H.H. Brintzinger, D. Fischer, R. Mülhaupt, B. Rieger, R.M. Waymouth, Angew. Chem. 107 (1995) 1255; Angew. Chem. Int. Ed. Engl. 34 (1995) 1143.
- (1995) Angew. Chem. Int. Ed. Engl. , vol.34 , pp. 1143

3
- 84985630855
- W. Kaminsky, K. Külper, H.H. Brintzinger, F.R.W.P. Wild, Angew. Chem. 97 (1985) 507; Angew. Chem. Int. Ed. Engl. 24 (1985) 507.
- (1985) Angew. Chem. , vol.97 , pp. 507
- Kaminsky, W.¹ Külper, K.² Brintzinger, H.H.³ Wild, F.R.W.P.⁴

4
- 84985630855
- W. Kaminsky, K. Külper, H.H. Brintzinger, F.R.W.P. Wild, Angew. Chem. 97 (1985) 507; Angew. Chem. Int. Ed. Engl. 24 (1985) 507.
- (1985) Angew. Chem. Int. Ed. Engl. , vol.24 , pp. 507

5
- 0021515930
- J.A. Ewen, J. Am. Chem. Soc. 106 (1984) 6355.
- (1984) J. Am. Chem. Soc. , vol.106 , pp. 6355
- Ewen, J.A.¹

6
- 0033608107
- D. Veghini, L.M. Henling, T.J. Burkhardt, J.E. Bercaw, J. Am. Chem. Soc. 121 (1999) 564.
- (1999) J. Am. Chem. Soc. , vol.121 , pp. 564
- Veghini, D.¹ Henling, L.M.² Burkhardt, T.J.³ Bercaw, J.E.⁴

7
- 0027187867
- L. Cavallo, G. Guerra, P. Corradini, L. Resconi, R.M. Waymouth, Macromolecules 26 (1993) 260.
- (1993) Macromolecules , vol.26 , pp. 260
- Cavallo, L.¹ Guerra, G.² Corradini, P.³ Resconi, L.⁴ Waymouth, R.M.⁵

8
- 0026141387
- L. Cavallo, G. Guerra, M. Vacatello, P. Corradini, Macromolecules 24 (1991) 1784.
- (1991) Macromolecules , vol.24 , pp. 1784
- Cavallo, L.¹ Guerra, G.² Vacatello, M.³ Corradini, P.⁴

9
- 0000140020
- P. Corradini, G. Guerra, M. Vacatello, V. Villani, Gazz. Chim. Ital. 118 (1988) 173.
- (1988) Gazz. Chim. Ital. , vol.118 , pp. 173
- Corradini, P.¹ Guerra, G.² Vacatello, M.³ Villani, V.⁴

10
- 0025844551
- P. Corradini, G. Guerra, Prog. Polym. Sci. 16 (1991) 239.
- (1991) Prog. Polym. Sci. , vol.16 , pp. 239
- Corradini, P.¹ Guerra, G.²

11
- 0029639069
- M.K. Leclerc, H.H. Brintzinger, J. Am. Chem. Soc. 117 (1995) 1651.
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 1651
- Leclerc, M.K.¹ Brintzinger, H.H.²

12
- 0029804669
- M.K. Leclerc, H.H. Brintzinger, J. Am. Chem. Soc. 118 (1996) 9024.
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 9024
- Leclerc, M.K.¹ Brintzinger, H.H.²

13
- 0001094242
- M.H. Prosenc, H.H. Brintzinger, Organometallics 16 (1997) 3889.
- (1997) Organometallics , vol.16 , pp. 3889
- Prosenc, M.H.¹ Brintzinger, H.H.²

14
- 10244234385
- T.K. Woo, L. Fan, T. Ziegler, Organometallics 13 (1994) 2252.
- (1994) Organometallics , vol.13 , pp. 2252
- Woo, T.K.¹ Fan, L.² Ziegler, T.³

15
- 1042304540
- G. Fink, R. Mülhaupt, H.H. Brintzinger (Eds.), Springer Verlag, Berlin
- T.K. Woo, L. Fan, T. Ziegler, in: G. Fink, R. Mülhaupt, H.H. Brintzinger (Eds.), 40 Years Ziegler-Catalyses, Springer Verlag, Berlin, 1995, p. 291.
- (1995) 40 Years Ziegler-Catalyses , pp. 291
- Woo, T.K.¹ Fan, L.² Ziegler, T.³

16
- 12044255701
- H. Weiss, M. Ehrig, R. Ahlrichs, J. Am. Chem. Soc. 116 (1994) 4919.
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 4919
- Weiss, H.¹ Ehrig, M.² Ahlrichs, R.³

17
- 0000701637
- L. Fan, D. Harrison, L. Deng, T.K. Woo, D. Swerhone, T. Ziegler, Can. J. Chem. 73 (1995) 989.
- (1995) Can. J. Chem. , vol.73 , pp. 989
- Fan, L.¹ Harrison, D.² Deng, L.³ Woo, T.K.⁴ Swerhone, D.⁵ Ziegler, T.⁶

18
- 0002574810
- J.C.W. Lohrenz, T.K. Woo, L. Fan, T. Ziegler, J. Organomet. Chem. 497 (1995) 91.
- (1995) J. Organomet. Chem. , vol.497 , pp. 91
- Lohrenz, J.C.W.¹ Woo, T.K.² Fan, L.³ Ziegler, T.⁴

19
- 6444240989
- J.C.W. Lohrenz, T.K. Woo, T. Ziegler, J. Am. Chem. Soc. 117 (1995) 12793.
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 12793
- Lohrenz, J.C.W.¹ Woo, T.K.² Ziegler, T.³

20
- 15844413581
- P. Margl, J.C.W. Lohrenz, T. Ziegler, P.E. Blöchl, J. Am. Chem. Soc. 118 (1996) 4434.
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 4434
- Margl, P.¹ Lohrenz, J.C.W.² Ziegler, T.³ Blöchl, P.E.⁴

21
- 33751154466
- L. Fan, D. Harrison, T.K. Woo, T. Ziegler, Organometallics 14 (1995) 2018.
- (1995) Organometallics , vol.14 , pp. 2018
- Fan, L.¹ Harrison, D.² Woo, T.K.³ Ziegler, T.⁴

22
- 0032503552
- P. Margl, L. Deng, T. Ziegler, J. Am. Chem. Soc. 120 (1998) 5517.
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 5517
- Margl, P.¹ Deng, L.² Ziegler, T.³

23
- 0001395106
- P. Margl, L. Deng, T. Ziegler, Organometallics 17 (1998) 933.
- (1998) Organometallics , vol.17 , pp. 933
- Margl, P.¹ Deng, L.² Ziegler, T.³

24
- 0033550484
- P. Margl, L. Deng, T. Ziegler, J. Am. Chem. Soc. 121 (1999) 154.
- (1999) J. Am. Chem. Soc. , vol.121 , pp. 154
- Margl, P.¹ Deng, L.² Ziegler, T.³

25
- 0001315342
- F.U. Axe, J.M. Coffin, J. Phys. Chem. 98 (1994) 2567.
- (1994) J. Phys. Chem. , vol.98 , pp. 2567
- Axe, F.U.¹ Coffin, J.M.²

26
- 0346895019
- Vrije Universiteit, Amsterdam
- E.J. Baerends, ADF 1.1.3, Vrije Universiteit, Amsterdam, 1995.
- (1995) ADF 1.1.3
- Baerends, E.J.¹

27
- 0004124784
- H.J.J.t. Riele, T.J. Dekker, H.A.v.d. Vorst (Eds.), Elsevier, Amsterdam
- W. Ravenek, in: H.J.J.t. Riele, T.J. Dekker, H.A.v.d. Vorst (Eds.), Algorithms and Applications on Vector and Parallel Computers, Elsevier, Amsterdam, 1987.
- (1987) Algorithms and Applications on Vector and Parallel Computers
- Ravenek, W.¹

28
- 84990642429
- P.M. Boerrigter, G. teVelde, E.J. Baerends, Int. J. Quantum Chem. 33 (1988) 87.
- (1988) Int. J. Quantum Chem. , vol.33 , pp. 87
- Boerrigter, P.M.¹ Tevelde, G.² Baerends, E.J.³

29
- 28144440701
- G. teVele, E.J. Baerends, J. Comput. Phys. 99 (1992) 84.
- (1992) J. Comput. Phys. , vol.99 , pp. 84
- TeVele, G.¹ Baerends, E.J.²

30
- 36549093268
- L. Versluis, T. Ziegler, J. Chem. Phys. 88 (1988) 322.
- (1988) J. Chem. Phys. , vol.88 , pp. 322
- Versluis, L.¹ Ziegler, T.²

31
- 49049148107
- J.G. Snijders, P. Vernooijs, E.J. Baerends, At. Nucl. Data Tables 26 (1981) 483.
- (1981) At. Nucl. Data Tables , vol.26 , pp. 483
- Snijders, J.G.¹ Vernooijs, P.² Baerends, E.J.³

32
- 0003659802
- Free University of Amsterdam, The Netherlands
- P. Vernooijs, G.J. Snijders, E.J. Baerends, Slater Type Basis Functions for the Whole Periodic System, Free University of Amsterdam, The Netherlands, 1981.
- (1981) Slater Type Basis Functions for the Whole Periodic System
- Vernooijs, P.¹ Snijders, G.J.² Baerends, E.J.³

33
- 0346264635
- Ph.D. Thesis, Vrije Universiteit, Amsterdam
- E.J. Baerends, Ph.D. Thesis, Vrije Universiteit, Amsterdam, 1975.
- (1975)
- Baerends, E.J.¹

34
- 0003990093
- Free University of Amsterdam, The Netherlands
- J. Krijn, E.J. Baerends, Fit Functions in the HFS-method, Free University of Amsterdam, The Netherlands, 1984.
- (1984) Fit Functions in the HFS-method
- Krijn, J.¹ Baerends, E.J.²

35
- 0000216001
- S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58 (1980) 1200.
- (1980) Can. J. Phys. , vol.58 , pp. 1200
- Vosko, S.H.¹ Wilk, L.² Nusair, M.³

36
- 4243553426
- A.D. Becke, Phys. Rev. A38 (1988) 3098.
- (1988) Phys. Rev. , vol.A38 , pp. 3098
- Becke, A.D.¹

37
- 5944261746
- (a) J.P. Perdew, Phys. Rev. B 33 (1986) 8822.
- (1986) Phys. Rev. B , vol.33 , pp. 8822
- Perdew, J.P.¹

38
- 4043083704
- (b) J.P. Perdew Phys. Rev. B 34 (1986) 7406.
- (1986) Phys. Rev. B , vol.34 , pp. 7406
- Perdew, J.P.¹

39
- 84871008794
- Pittsburgh PA
- (a) 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, 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.J.P. Stewart, M. Head-Gordon, C. Gonzales, J.A. Pople, Gaussian 94, Pittsburgh PA, 1995.
- (1995) Gaussian 94
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Gill, P.M.W.⁴ Johnson, B.G.⁵ Robb, M.A.⁶ Cheeseman, J.R.⁷ Keith, T.⁸ Petersson, G.A.⁹ Montgomery, J.A.¹⁰ Raghavachari, K.¹¹ Al-Laham, M.A.¹² Zakrzewski, V.G.¹³ Ortiz, J.V.¹⁴ Foresman, J.B.¹⁵ Peng, C.Y.¹⁶ Ayala, P.Y.¹⁷ Chen, W.¹⁸ Wong, M.W.¹⁹ Andres, J.L.²⁰ more..

40
- 85034559713
- unpublished; obtained from the Ahlrichs group
- H. Horn, unpublished; obtained from the Ahlrichs group (http:// www.chemie.uni-karlsruhe.de/PC/TheoChem), see also: A. Schäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 97 (1992) 2571.
- Horn, H.¹

41
- 26344435738
- H. Horn, unpublished; obtained from the Ahlrichs group (http:// www.chemie.uni-karlsruhe.de/PC/TheoChem), see also: A. Schäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 97 (1992) 2571.
- (1992) J. Chem. Phys. , vol.97 , pp. 2571
- Schäfer, A.¹ Horn, H.² Ahlrichs, R.³

42
- 19944369022
- S.P. Walch, C.W. Bauschlicher, C.J. Nelin, J. Chem. Phys. 79 (1983) 3600.
- (1983) J. Chem. Phys. , vol.79 , pp. 3600
- Walch, S.P.¹ Bauschlicher, C.W.² Nelin, C.J.³

43
- 0347170005
- W.J. Hehre, R. Ditchfield, J.A. Pople, J. Chem. Phys. 56 (1972) 2257.
- (1972) J. Chem. Phys. , vol.56 , pp. 2257
- Hehre, W.J.¹ Ditchfield, R.² Pople, J.A.³

44
- 33748545144
- P.C. Hariharan, J.A. Pople, Theor. Chim. Acta 28 (1973) 213.
- (1973) Theor. Chim. Acta , vol.28 , pp. 213
- Hariharan, P.C.¹ Pople, J.A.²

45
- 11744322674
- D. Andrae, U. Häussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 77 (1990) 123.
- (1990) Theor. Chim. Acta , vol.77 , pp. 123
- Andrae, D.¹ Häussermann, U.² Dolg, M.³ Stoll, H.⁴ Preuss, H.⁵

46
- 35348906888
- T.H. Dunning, J. Chem. Phys. 55 (1971) 716.
- (1971) J. Chem. Phys. , vol.55 , pp. 716
- Dunning, T.H.¹

47
- 0000189651
- A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

48
- 0345491105
- C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

49
- 0003086813
- see however: F. Bernardi, A. Bottoni, G. Pietro Miscione, Organometallics 17 (1998) 16.
- (1998) Organometallics , vol.17 , pp. 16
- Bernardi, F.¹ Bottoni, A.² Pietro Miscione, G.³

50
- 85034540992
- to be published
- J.C.W. Lohrenz, T. Ziegler, to be published.
- Lohrenz, J.C.W.¹ Ziegler, T.²

51
- 3242817616
- V. Busico, R. Cipullo, J. Am. Chem. Soc. 116 (1994) 9329.
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 9329
- Busico, V.¹ Cipullo, R.²

52
- 3242835701
- V. Busico, R. Cipullo, J. Organomet. Chem. 497 (1995) 113.
- (1995) J. Organomet. Chem. , vol.497 , pp. 113
- Busico, V.¹ Cipullo, R.²

53
- 84986792524
- V. Busico, Makromol. Chem. Macromol. Symp. 89 (1995) 277.
- (1995) Makromol. Chem. Macromol. Symp. , vol.89 , pp. 277
- Busico, V.¹

54
- 0025462872
- B. Rieger, X. Mu, D.T. Mallin, M.D. Rausch, J.C.W. Chien, Macromolecules 23 (1990) 3559.
- (1990) Macromolecules , vol.23 , pp. 3559
- Rieger, B.¹ Mu, X.² Mallin, D.T.³ Rausch, M.D.⁴ Chien, J.C.W.⁵

55
- 0542365594
- B. Rieger, J.C.W. Chien, Polym. Bull. 21 (1989) 159.
- (1989) Polym. Bull. , vol.21 , pp. 159
- Rieger, B.¹ Chien, J.C.W.²

56
- 0011083499
- A.E. Reed, L.A. Curtiss, F. Weinhold, Chem. Rev. 88 (1988) 899.
- (1988) Chem. Rev. , vol.88 , pp. 899
- Reed, A.E.¹ Curtiss, L.A.² Weinhold, F.³

57
- 37549006850
- K. Wiberg, Tetrahedron 24 (1968) 1083.
- (1968) Tetrahedron , vol.24 , pp. 1083
- Wiberg, K.¹

58
- 0000045537
- C. Gonzales, H.B. Schlegel, J. Chem. Phys. 90 (1989) 2154.
- (1989) J. Chem. Phys. , vol.90 , pp. 2154
- Gonzales, C.¹ Schlegel, H.B.²

59
- 33750614386
- C. Gonzales, H.B. Schlegel, J. Phys. Chem. 94 (1990) 5523.
- (1990) J. Phys. Chem. , vol.94 , pp. 5523
- Gonzales, C.¹ Schlegel, H.B.²

60
- 0001811882
- (a) V. Busico, R. Cipullo, P. Corradini, Makromol. Chem. Rapid Commun. 13 (1992) 15.
- (1992) Makromol. Chem. Rapid Commun. , vol.13 , pp. 15
- Busico, V.¹ Cipullo, R.² Corradini, P.³

61
- 0002305007
- (b) V. Busico, R. Cipullo, P. Corradini, Makromol. Chem. Rapid Commun. 13 (1992) 21.
- (1992) Makromol. Chem. Rapid Commun. , vol.13 , pp. 21
- Busico, V.¹ Cipullo, R.² Corradini, P.³

62
- 0346895014
- (c) V. Busico, R. Cipullo, P. Corradini, Makromol. Chem. Rapid Commun. 14 (1997) 97.
- (1997) Makromol. Chem. Rapid Commun. , vol.14 , pp. 97
- Busico, V.¹ Cipullo, R.² Corradini, P.³

63
- 0001482056
- P.v.R. Schleyer (Ed.), Wiley, Chichester
- See, for instance, W. Koch, R. Hertwig, in: P.v.R. Schleyer (Ed.), Encyclopedia of Computational Chemistry, Wiley, Chichester, 1998, pp. 689-698.
- (1998) Encyclopedia of Computational Chemistry , pp. 689-698
- Koch, W.¹ Hertwig, R.²

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