A nonlocal density functional study of the Pd(II)-assisted copolymerization of ethylene and CO

Journal of the American Chemical Society

Volumn 118, Issue 31, 1996, Pages 7337-7344

  Margl, Peter ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

COPOLYMER;

ARTICLE; COMPUTER SIMULATION; DRUG STRUCTURE; POLYMERIZATION; REACTION ANALYSIS; STEREOCHEMISTRY;

EID: 0029738827     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja960697h     Document Type: Article

References (41)

1. Drent, E.; Budzelaar, P. H. M. Chem. Rev. 1996, 96, 663.
2. Sen, A.; Lai, T.-W. J. Am. Chem. Soc. 1982, 104, 3520.
3. Sen, A.; Jiang, Z. Macromolecules 1993, 26, 9111.
4. Drent, E.; Broekhoven, J. A. M. v.; Doyle, M. J. J. Orgunomet. Chem. 1991, 417, 235.
5. Jiang, Z.; Sen, A. J. Am. Chem. Soc. 1995, 117, 4455.
6. Lain, T.-W.; Sen, A. Organometallics 1984, 3, 866.
7. Valli, V. L. K.; Alper, H. J. Polym. Sci. A 1995, 33, 1715.
8. Kacker, S.; Sen, A. J. Am. Chem. Sci. 1995, 117, 10591.
9. Sen, A. Acc. Chem. Res. 1993, 26, 303.
10. Lai, T.-W.; Sen, A. Organometallics 1984, 3, 866.
11. Johnson, L. K.; Killian, C. M.; Brookhart, M. J. Am. Chem. Soc. 1995, 117, 6414.
12. Baerends, E. J. Ph.D. Thesis, Free University, Amsterdam, The Netherlands, 1973.
13. Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
14. Ravenek, W. In Algorithms and Applications on Vector and Parallel Computers; te Riele, H. J. J., Dekker, T. J., van de Horst, H. A., Eds.; Elsevier: Amsterdam, The Netherlands, 1987.
15. te Velde, G.; Baerends, E. J. J. Comput. Chem. 1992, 99, 84.
16. Boerrigter, P. M.; te Velde, G.; Baerends, E. J. Int. J. Quantum Chem. 1988, 33, 87.
17. Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322.
18. te Velde, G. ADF 1.1.3 User's Manual; Vrije Universiteit Amsterdam, 1994.
19. Snijders, J. G.; Baerends, E. J.; Vernoijs, P. At. Nucl. Data Tables 1982, 26, 483.
20. Vernoijs, P.; Snijders, J. G.; Baerends, E. J. Slater Type Basis Functions for the Whole Periodic System; Internal report (in Dutch); Department of Theoretical Chemistry, Free University: Amsterdam, The Netherlands, 1981.
21. Krijn, J.; Baerends, E. J. Fit Functions in the HFS Method; Internal Report (in Dutch); Department of Theoretical Chemistry, Free University: Amsterdam, The Netherlands, 1984.
22. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
23. Becke, A. Phys. Rev. A 1988, 38, 3098.
24. Perdew, J. P. Phys. Rev. B 1986, 34, 7406.
25. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
26. Ziegler, T.; Tschinke, V.; Baerends, E. J.; Snijders, J. G.; Ravenek, W. J. Phys. Chem. 1989, 93, 3050.
27. Snijders, J. G.; Baerends, E. J. Mol. Phys. 1978, 36, 1789.
28. Snijders, J. G.; Baerends, E. J.; Ros, P. Mol Phys. 1979, 38, 1909.
29. Fan, L.; Krzywicki, A.; Somogyvari, A.; Ziegler, T. Inorg. Chem. 1994, 33, 5287.
30. Fan, L.; Krzywicki, A.; Somogyvari, A.; Ziegler, T. J. Am. Chem. Soc. Submitted for publication.
31. Margl, P.; Ziegler, T.; Blöchl, P. E. J. Am. Chem. Soc. 1995, 117, 12625.
32. Ziegler, T.; Tschinke, V.; Ursenbach, C. J. Am. Chem. Soc. 1987, 109, 4825.
33. Ziegler, T.; Versluis, L.; Tschinke, V. J. Am. Chem. Soc. 1986, 108, 612.
34. Ziegler, T. Chem. Rev. 1991, 91, 651.
35. Margl, P. M.; Ziegler, T.; Blöchl, P. E. J. Am. Chem. Soc. In press.
36. Koga, N.; Morokuma, K. Chem. Rev. 1991, 91, 823.
37. Sen, A.; Chen, J.-T.; Vetter, W. M.; Whittle, R. R. J. Am. Chem. Soc. 1987, 109, 148.
38. Brumbaugh, J. S.; Whittle, R. R.; Parvez, M.; Sen, A. Organometallics 1990, 9, 1735.
39. Chen, J.-T; Sen, A. J. Am. Chem. Soc. 1984, 106, 1506.
40. Lohrenz, J. C. W.; Woo, T. K.; Ziegler, T. J. Am. Chem. Soc. 1995, 117, 12793.
41. Meier, R. J.; vanDormaele, G. H. J.; Iarlori, S.; Buda, F. J. Am. Chem. Soc. 1994, 116, 7274.