Evaluation of PM3(tm) as a geometry generator in theoretical studies of transition-metal-based catalysts for polymerizing olefins

Journal of Molecular Modeling

Volumn 3, Issue 4, 1997, Pages 193-202

  Børve, Knut J ^a   Jensen, Vidar R ^a   Karlsen, Tor ^a   Støvneng, Jon Andreas ^b   Swang, Ole ^c  

^a UNIVERSITY OF BERGEN   (Norway)

^b NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

^c SINTEF   (Norway)

Author keywords

Ethylene; Geometry optimization; Insertion barrier; PM3(tm); Polymerization

Indexed keywords

EID: 0001642237     PISSN: 16102940     EISSN: None     Source Type: Journal    
DOI: 10.1007/s008940050031     Document Type: Review

References (36)

1. Ziegler, T. Can. J. Chem. 1995, 73, 743;
2. Siegbahn, P.E.M. J. Am. Chem. Soc. 1996, 118, 1487;
3. Woo, T.K.; Margl, P.M.; Lohrenz, J.C.W.; Blöchl, P.E.; Ziegler, T. J. Am. Chem. Soc. 1996, 118, 13021.
4. Jensen, V.R.; Børve, K.J.; Ystenes, M. J. Am. Chem. Soc. 1995, 117, 4109.
5. (a) Dewar, M.J.S. J. Phys. Chem. 1985, 89, 2145.
6. (b) Thiel, W. Tetrahedron 1988, 44, 7393.
7. (c) Stewart, J.J.P. In Reviews in Computational Chemistry I; Lipkowitz, K.B; Boyd, D.B., Eds.; VCH: New York, 1990; pp 45-81.
8. (d) Boyd, D.B. In Reviews in Computational Chemistry I; Lipkowitz, K.B; Boyd, D.B., Eds.; VCH: New York, 1990; pp 321-354.
9. (e) Malwitz, N. J. Phys. Chem. 1995, 99, 5291.
10. Dewar, M.J.S.; Thiel, W. J. Am. Chem. Soc. 1977, 99, 4899.
11. Dewar, M.J.S; Zoebisch, E.G.; Healy, E.F.; Stewart J.J.P. J. Am. Chem. Soc. 1985, 107, 3902.
12. Stewart, J.J.P. J. Comput. Chem. 1989, 10, 209;
13. Stewart, J.J.P. J. Comput. Chem. ibid. 1989, 10, 221.
14. Thiel, W; Voityuk, A.A. Theor. Chim. Acta 1992, 81, 391;
15. Thiel, W; Voityuk, A.A. Theor. Chim. Acta ibid 1996, 93, 315.
16. Thiel, W; Voityuk, A.A. J. Phys. Chem. 1996, 100, 616.
17. Spartan version 4.1, Wavefunction, inc., 18401 Von Karman Ave., #370 Irvine, CA 92715, U. S. A.;
18. Yu, J.; Hehre, W. J. Comput. Chem. Submitted.
19. Ignatov, S.K.; Razuvaev, A.G.; Kokorev, V.N.; Alexandrov, Yu.A. J. Phys. Chem. 1996, 100, 6354.
20. Cossee, P. J. Catal. 1964, 3, 80.
21. Støvneng, J.A.; Rytter, E. J. Organomet. Chem. 1996, 519, 277.
22. Jensen, V.R.; Børve, K.J. Organometallics in press.
23. Snijders, J.G.; Baerends, E.J.; Vernooijs, P. At. Nucl. Data Tables 1982, 26, 483;
24. Vernooijs, P.; Snijders, J.G.; Baerends, E.J. Slater Type Basis Functions for the whole Periodic System, Internal Report, Free University of Amsterdam, the Netherlands, 1981;
25. Krijn, J.; Baerends, E.J. Fit functions in the HFS-method, Internal Report (in Dutch), Free University of Amsterdam, the Netherlands, 1984.
26. Baerends, E.J. PH.D. Thesis, Free University of Amsterdam, the Netherlands, 1975.
27. Lee, C.; Yang, W.; Parr, R.G. Phys. Rev. B 1988, 37, 785.
28. Vosko, S.J; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
29. Becke, A.D. Phys. Rev. A 1988, 38, 3098.
30. Perdew, J.P.; Wang, Y. Phys. Rev. B 1992, 45,13244.
31. Perdew, J.P.; Zunger, A. Phys. Rev. B 1981, 23, 5048;
32. Perdew, J.P. Phys. Rev. B 1986, 33, 8822.
33. Lohrenz, J.C.W.; Woo, T.K.; Ziegler, T. J. Am. Chem. Soc. 1995, 117, 12793.
34. Csonka, G. I. J. Comput. Chem. 1993, 14, 895.
35. (a) Pietro, W.J.; Hehre, W.J. J. Comput. Chem. 1983, 4, 241.
36. (b) Marynick, D.S.; Axe, F.U.; Kirkpatrick, C.M.; Throckmorton, L. Chem. Phys. Lett. 1983, 99, 406.