Theoretical investigation on the model active site for isotactic polypropylene in heterogeneous Ziegler-Natta catalyst: A density functional study

Journal of Organometallic Chemistry

Volumn 692, Issue 21, 2007, Pages 4639-4646

  Lee, Jin Woo ^a   Jo, Won Ho ^a  

^a Seoul National University   (South Korea)

Author keywords

Density functional theory; Isotactic polypropylene; Stereoselectivity; Theoretical methods; Ziegler Natta catalyst

Indexed keywords

ADSORPTION; CATALYSTS; DENSITY FUNCTIONAL THEORY; MAGNESIUM COMPOUNDS; STEREOSELECTIVITY;

ISOTACTIC POLYPROPYLENES; MODEL ACTIVE SITES; ZIEGLER NATTA CATALYSTS;

POLYPROPYLENES;

EID: 34548529583     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2007.05.017     Document Type: Article

References (70)

1. Boor Jr. J. Ziegler-Natta Catalysts and Polymerizations (1979), Academic Press, New York
2. Barbé P.C., Cecchin G., and Noristi L. Adv. Polym. Sci. 81 (1987) 1
3. Mori H., Sawada M., Higuchi T., Hasebe K., Otsuka N., and Terano M. Macromol. Rapid Commun. 20 (1999) 245
4. Mori H., Higuchi T., Otsuka N., and Terano M. Macromol. Chem. Phys. 201 (2000) 2789
5. Corradini P., Barone V., Fusco R., and Guerra G. Gazz. Chim. Ital. 113 (1983) 601
6. Sacchi M.C., Shan C., Locatelli P., and Tritto I. Macromolecules 23 (1990) 383
7. Sacchi M.C., Tritto I., Shan C., Mendichi R., and Noristi L. Macromolecules 24 (1991) 6823
8. Sacchi M.C., Forlini F., Tritto I., Locatelli P., Morini G., Noristi L., and Albizzati E. Macromolecules 29 (1996) 3341
9. Morini G., Albizzati E., Balbontin G., Mingozzi I., Sacchi M.C., Forlini F., and Tritto I. Macromolecules 29 (1996) 5770
10. Mori H., Hasebe K., and Terano M. J. Mol. Catal. A 140 (1999) 165
11. Mori H., Endo M., and Terano M. J. Mol. Catal. A 145 (1999) 211
12. Matsuoka H., Liu B., Nakatani H., and Terano M. Macromol. Rapid Commun. 22 (2001) 326
13. Liu B., Nitta T., Nakatani H., and Terano M. Macromol. Symp. 213 (2004) 7
14. Wang Q., Murayama N., Liu B., and Terano M. Macromol. Chem. Phys. 206 (2005) 961
15. Chadwick J.C., Morini G., Balbontin G., Camurati I., Heere J.J.R., Mingozzi I., and Testoni F. Macromol. Chem. Phys. 202 (2001) 1995
16. Chadwick J.C. Macromol. Symp. 173 (2001) 21
17. Yaluma A.K., Tait P.J.T., and Chadwick J.C. J. Polym. Sci. Part A: Polym. Chem. 44 (2006) 1635
18. Xu J., Feng L., and Yang S. Macromolecules 30 (1997) 2539
19. Xu J., Feng L., Yang S., Yang Y., and Kong X. Macromolecules 30 (1997) 7655
20. Albizzati E., Giannini U., Balbontin G., Camurati I., Chadwick J.C., Dall'occo T., Dubitsky Y., Galimberti M., Morini G., and Maldotti A. J. Polym. Sci. Part A: Polym. Chem. 35 (1997) 2645
21. Chadwick J.C., Morini G., Balbontin G., Mingoui I., Albizzati E., and Sudmeijer O. Macromol. Chem. Phys. 198 (1997) 1181
22. Busico V., Cipullo R., Talarico G., Segre A.L., and Chadwick J.C. Macromolecules 30 (1997) 4786
23. Busico V., Cipullo R., Monaco G., Talarico G., Vacatello M., Chadwick J.C., Segre A.L., and Sudmeijer O. Macromolecules 32 (1999) 4173
24. Busico V., Cipullo R., Polzone C., Talarico G., and Chadwick J.C. Macromolecules 36 (2003) 2616
25. Busico V., Chadwick J.C., Cipullo R., Ronca S., and Talarico G. Macromolecules 37 (2004) 7437
26. Chadwick J.C., van der Burgt F.P.T.J., Rastogi S., Busico V., Cipullo R., Talarico G., and Heere J.J.R. Macromolecules 37 (2004) 9722
27. Kissin Y.V., Mirabella F.M., and Meverden C.C. J. Polym. Sci. Part A: Polym. Chem. 43 (2005) 4351
28. Magni E., and Somorjai G.A. J. Phys. Chem. B 102 (1998) 8788
29. Kim S.H., and Somorjai G.A. J. Phys. Chem. B 104 (2000) 5519
30. Kim S.H., and Somorjai G.A. J. Phys. Chem. B 105 (2001) 3922
31. Kim S.H., and Somorjai G.A. J. Phys. Chem. B 106 (2002) 1386
32. Randall J.C. Macromolecules 30 (1997) 803
33. Corradini P., Barone V., Fusco R., and Guerra G. Eur. Polym. J. 15 (1979) 1133
34. Corradini P., Guerra G., Fusco R., and Barone V. Eur. Polym. J. 16 (1980) 835
35. Corradini P., Barone V., and Guerra G. Macromolecules 15 (1982) 1242
36. Fujimoto H., Yamasaki T., Mizutani H., and Koga N. J. Am. Chem. Soc. 107 (1985) 6157
37. Axe F.U., and Coffin J.M. J. Phys. Chem. 98 (1994) 2567
38. Sakai S. J. Phys. Chem. 98 (1994) 12053
39. Margl P., Deng L., and Ziegler T. Organometallics 17 (1998) 933
40. Cavallo L., Guerra G., and Corradini P. J. Am. Chem. Soc. 120 (1998) 2428
41. Margl P., Deng L., and Ziegler T. J. Am. Chem. Soc. 120 (1998) 5517
42. Virkkunen V., Pietila L., and Sundholm F. Polymer 44 (2003) 3133
43. Gale J.D., Catlow C.R.A., and Gillan M.J. Top. Catal. 9 (1999) 235
44. Monaco G., Toto M., Guerra G., Corradini P., and Cavallo L. Macromolecules 33 (2000) 8953
45. Martinsky C., Minot C., and Ricart J.M. Surf. Sci. 490 (2001) 237
46. Boero M., Parrinello M., Weiss H., and Hüffer S. J. Phys. Chem. A 105 (2001) 5096
47. Seth M., Margl P.M., and Ziegler T. Macromolecules 35 (2002) 7815
48. Boero M., Parrinello M., and Terakura K. J. Am. Chem. Soc. 120 (1998) 2746
49. Boero M., Parrinello M., Hüffer S., and Weiss H. J. Am. Chem. Soc. 122 (2000) 501
50. Flisak Z., and Ziegler T. Macromolecules 38 (2005) 9865
51. Corradini P., Guerra G., and Cavallo L. Acc. Chem. Res. 37 (2004) 231
52. Partin D.E., and O'Keeffe M. J. Solid State Chem. 95 (1991) 176
53. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
54. Becke A. Phys. Rev. A 38 (1988) 3098
55. Perdew J.P. Phys. Rev. B 33 (1986) 8822
56. Perdew J.P. Phys. Rev. B 34 (1986) 7406
57. Baerends E.J., Ellis D.E., and Ros P. Chem. Phys. 2 (1973) 41
58. Guerra C.F., Snijders J.G., te Velde G., and Baerends E.J. Theor. Chem. Acc. 99 (1998) 391
59. te Velde G., and Baerends E.J. Comput. Phys. 99 (1992) 84
60. Versluis L., and Ziegler T. J. Chem. Phys. 88 (1988) 322
61. Pulay P. J. Comput. Chem. 3 (1982) 556
62. Csaszar P., and Pulay P. J. Mol. Struct. 114 (1984) 31
63. van Lenthe E., Baerends E.J., and Snijders J.G. J. Chem. Phys. 99 (1993) 4597
64. van Lenthe E., Baerends E.J., and Snijders J.G. J. Chem. Phys. 101 (1994) 9783
65. van Lenthe E., Ehlers A., and Baerends E.J. J. Chem. Phys. 110 (1999) 8943
66. Cossee P. J. Catal. 3 (1964) 80
67. Arlman E. J. Catal. 3 (1964) 89
68. Arlman E., and Cossee P. J. Catal. 3 (1964) 99
69. Brookhart M., and Green M.L.H. J. Organomet. Chem. 250 (1983) 395
70. Chien J.C., and Bres P. J. Polym. Sci., Polym. Chem. Ed. 24 (1986) 1967