Ethylene polymerization by zirconocene catalysis

ACS Symposium Series

Volumn 721, Issue , 1999, Pages 208-224

  Das, P K ^a   Dockter, D W ^a   Fahey, D R ^a   Lauffer, D E ^a   Hawkins, G D ^b   Li, J ^b   Zhu, T ^b   Cramer, C J ^b   Truhlar, Donald G ^b   Dapprich, S ^c   Froese, R D J ^c   Holthausen, M C ^c   Liu, Z ^c   Mogi, K ^c   Vyboishchikov, S ^c   Musaev, D G ^c   Morokuma, K ^c  

^a Subsurface Technology Group   (United States)

^b University of Minnesota   (United States)

^c EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0042413771     PISSN: 00976156     EISSN: None     Source Type: Book Series    
DOI: 10.1021/bk-1999-0721.ch017     Document Type: Article

References (71)

1. Fujimoto, H.; Koga, N.; Fukui, K. J. Am. Chem. Soc. 1981, 103, 7452.
2. Fujimoto, H.; Yamasaki, T.; Mizutani, H.; Koga, N. J. Am. Chem. Soc. 1985, 107, 6157.
3. Fujimoto, H. Acc. Chem. Res. 1987, 20, 448.
4. Marynick, D. S.; Axe, F. U.; Hansen, L. M.; Jolly, C. A. Topics in Physical Organometallic Chemistry; Freund Publishing House: London, 1988; Vol. 3, p. 37.
5. Shiga, A.; Kawamura, H.; Ebara, T.; Sasaki, T.; Kikuzono, Y. J. Organomet. Chem. 1989, 366, 95.
6. Jolly, C. A.; Marynick, D. S. J. Am. Chem. Soc. 1989, 111, 7968.
7. Kawamura-Kuribayashi, H.; Koga, N.; Morokuma, K. J. Am. Chem. Soc. 1992, 114, 2359.
8. Kawamura-Kuribayashi, H.; Koga, N.; Morokuma, K. J. Am. Chem. Soc. 1992, 114, 8687.
9. Janiak, C. J. Organomet. Chem. 1993, 63, 452.
10. Bierwagen, E. P., Bercaw, J. E.; Goddard, III, W. A. J. Am. Chem. Soc. 1994, 116, 1481.
11. Woo, T. K.; Fan, L.; Ziegler, T. Organometallics 1994, 13, 432.
12. Woo, T. K.; Fan, L.; Ziegler, T. Organometallics 1994, 13, 2252.
13. Axe, F. U.; Coffin, J. M. J. Phys. Chem. 1994, 98, 2567.
14. Meier, R. J.; Doremaele, G. H. J.; Iarlori, S.; Buda, F. J. Am. Chem. Soc. 1994, 116, 7274.
15. Weiss, H.; Ehrig, M.; Ahlrichs, R. J. Am. Chem. Soc. 1994, 116, 4919.
16. Sini, G.; Macgregor, S. A.; Eisenstein, O.; Teuben, J. H. Organometallics 1994, 13, 1049.
17. Fusco, R.; Longo, L. Macromol. Theory Simul. 1994, 3, 895.
18. Lohrenz, J. C. W.; Woo, T. K.; Ziegler, T. Organometallics 1995, 117, 12793.
19. Fan, L.; Harrison, D.; Woo, T. K.; Ziegler, T. Organometallics 1995, 14, 2018.
20. Lohrenz, J. C. W.; Woo, T. K.; Fan, L.; Ziegler, T. J. Organomet. Chem. 1995, 497, 91.
21. Fan, L.; Harrison, D.; Deng, L.; Woo, T. K.; Swehone, D.; Ziegler, T. Can. J. Chem. 1995, 73, 989.
22. Yoshida, T.; Koga, N.; Morokuma, K. Organometallics 1995, 14, 746.
23. Yoshida, T.; Koga, N.; Morokuma, K. Organometallics 1996, 15, 766.
24. Woo, T.; Margl, P. M.; Lohrenz, J. C. W.; Blöchl, P. E.; Ziegler, T. J. Am. Chem. Soc. 1996, 118, 4434.
25. Cruz, V. L.; Munoz-Escalona, A.; Martinez-Salazar, J. Polymer 1996, 37, 1663.
26. Margl, P.; Lohrenz, J. C. W.; Ziegler, T.; Blöchl, P. E. J. Am. Chem. Soc. 1996, 118, 4434.
27. Woo, T. K.; Margl, P. M.; Ziegler, T.; Blöchl, P. E. Organometallics 1997, 16, 3454.
28. Borve, K. J.; Jensen, V. R.; Karlsen, T.; Stovneng, J. A.; Swang, O. J. Mol. Model. 1997, 3, 193.
29. Fusco, R.; Longo, L.; Masi, F.; Garbassi, F. Macromolecules 1997, 30, 7673.
30. Stephens, P. J.; Devlin, F.J.; Chabalowski, C. F.; Frish, M. J. J. Phys. Chem. 1994, 98, 11623.
31. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
32. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
33. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200.
34. (a) Binkley, J. S.; Pople, J. A.; Hehre, W.J. J. Amer. Chem. Soc. 1980, 102, 939.
35. (b) Gordon, M. S.; Binkley, J. S.; Pople, J. A.; Peitro, W. J.; Hehre, W. J. J. Amer. Chem. Soc. 1982 104, 2797.
36. (c) Pietro, W. J.; Francl, M. M.; Hehre, W. J.; Defrees, D. J.; Pople, J. A.; Brinkley, J. S. J. Amer. Chem. Soc. 1982, 104, 5039.
37. (d) Dunning, Jr. T. H.; Hay, P. J. in Modern Theoretical Chemistry, Vol 3; H. F. Schaefer, III, Ed.; Plenum: New York, 1976; p. 1.
38. (e) Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270.
39. (f) Wadt, W.R.; Hay, P.J. J. Chem. Phys. 1985, 82, 284.
40. (g) Hay, P.J.; Wadt. W. R. J. Chem. Phys. 1985, 82, 299.
41. Cui, Q.; Musaev, D. G.; Svensson, M.; Morokuma, K. J. Phys. Chem., 1996, 100, 10936.
42. Humbel, S.; Sieber, S.; Morokuma, K. J. Chem. Phys. 1996, 105, 1959.
43. Svensson, M.; Humbel, S.; Morokuma, K. J. Chem. Phys. 1996, 105, 3654.
44. Coitiño, E.L.; Truhlar, D. G.; Morokuma, K. Chem. Phys. Lett. 1996, 259, 159.
45. Noland, M.; Coitiño, E.L.; Truhlar, D.G. J. Phys. Chem. A 1997, 101, 1193.
46. Matsabura, T.; Maseras, F.; Koga, N.; Morokuma, K. J. Phys. Chem. 1996, 100, 2573.
47. Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170.
48. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision C.3, Gaussian, Inc., Pittsburgh PA, 1995.
49. Froese, R. J. D.; Morokuma, K. Chem. Phys. Lett, 1996, 263, 393; Dapprich, S.; Komaromi, I.; Byun, K. S.; Holthausen, M. C.; Morokuma, K.; Frisch, M. J. J. Mol. Struct. (THEOCHEM), to be submitted.
50. Froese, R. J. D.; Morokuma, K. Chem. Phys. Lett, 1996, 263, 393; Dapprich, S.; Komaromi, I.; Byun, K. S.; Holthausen, M. C.; Morokuma, K.; Frisch, M. J. J. Mol. Struct. (THEOCHEM), to be submitted.
51. Hawkins, G. D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. AMPAC version 5.4ml, University of Minnesota, Minneapolis, 1997. This package is a set of modifications to AMPAC version 5.4, Semichem, Inc., Shawnee, Kansas to incorporate the SM5.2R solvation model for MNDO/d and other semiempirical methods.
52. Zhu, T.; Giesen, D. J.; Liotard, D. A.; Stahlberg, E. A.; Hawkins, G. D.; Chambers, C. C.; Cramer, C. J.; Truhlar, D. G. DGSOL version 4.0ml, University of Minnasota, Minneapolis, 1997. This package is a set of revisions to DGAUSS version 4.0, Oxford Molecular Group, UK to incorporate the SM5.42R solvation model for DFT. For a more complete description of DGAUSS see Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280.
53. Zhu, T.; Giesen, D. J.; Liotard, D. A.; Stahlberg, E. A.; Hawkins, G. D.; Chambers, C. C.; Cramer, C. J.; Truhlar, D. G. DGSOL version 4.0ml, University of Minnasota, Minneapolis, 1997. This package is a set of revisions to DGAUSS version 4.0, Oxford Molecular Group, UK to incorporate the SM5.42R solvation model for DFT. For a more complete description of DGAUSS see Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280.
54. Chambers, C. C.; Hawkins, D. G.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1996, 100, 16385.
55. Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. J. Org. Chem. 1996, 61, 8720.
56. Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem B. 1997 101, 7147.
57. Zhu, T.; Li, J.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G., to be published.
58. Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1991, 113, 8305.
59. Cramer, C. J.; Truhlar, D. G. J. Comput.-Aided Molec. Des. 1992, 6, 629.
60. Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1995, 99, 7137.
61. Giesen, D. J.; Hawkins, G. D.; Chambers, C. C.; Lynch, G. C.; Rossi, I.; Storer, J. W.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. AMSOL version 6.1.1, University of Minnesota, Minneapolis, 1997.
62. Cramer, C. J.; Truhlar, D. G. in Solvent Effects and Chemical Reactivity; Tapia, O., Bertrán, J., Eds.; Kluwer: Dordrecht, 1996; p. 1.
63. Thiel, W.; Voityuk, A. A. Int. J. Quantum Chem. 1992, 44, 807.
64. Thiel, W.; Voityuk, A. A. Theor. Chim. Acta 1996, 93, 315.
65. Thiel, W.; Voityuk, A. A. J. Phys. Chem. 1996, 100, 616.
66. Thiel, W., private communication of Zr parameters.
67. Becke, A. D. Phys. Rev A. 1988, 38, 3088. Perdew, J. P.; Burke, K.; Wang, Y. Phys. Rev. B 1996, 54, 16533.
68. Becke, A. D. Phys. Rev A. 1988, 38, 3088. Perdew, J. P.; Burke, K.; Wang, Y. Phys. Rev. B 1996, 54, 16533.
69. Easton, R. E.; Giesen, D. J.; Welch, A.; Cramer, C. J.; Truhlar, D. G. Theor. Chim. Acta 1996, 93, 281.
70. Li J.; Zhu, T.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. A, 1998, 102, 1820.
71. Chuang, Y.-Y.; Cramer, C. J.; Truhlar, D. G. Int. J. Quantum Chem., to be published.