Quantum-chemical calculations of the effect of cycloaliphatic groups in α-diimine and bis(imino)pyridine ethylene polymerization precatalysts on their stabilities with respect to deactivation reactions

Polymer

Volumn 45, Issue 19, 2004, Pages 6453-6459

  Ivanchev, Sergei S ^a   Yakimansky, Alexander V ^b   Rogozin, Dmitry G ^a  

^a Dobrolyubov Prospect 14   (United States)

^b Laboratory of Thermostable Polymers   (Russian Federation)

Author keywords

Bis(imino)pyridine iron complexes; Ethylene polymerization; Diimine metal complexes

Indexed keywords

CATALYST ACTIVITY; ETHYLENE; HIGH TEMPERATURE EFFECTS; POLYMERIZATION; PYROLYSIS; QUANTUM THEORY; THERMODYNAMIC STABILITY;

AROMATIC RINGS; QUANTUM CHEMICAL CALCULATIONS;

AROMATIC COMPOUNDS;

ETHYLENE DERIVATIVE; FERRIC ION; NICKEL; PALLADIUM; PYRIDINE DERIVATIVE;

ARTICLE; CALCULATION; CATALYSIS; CATALYST; CHEMICAL BOND; CHEMICAL REACTION; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; DEPROTECTION REACTION; HEAT TREATMENT; HIGH TEMPERATURE; MOLECULAR STABILITY; PHASE TRANSITION; POLYMERIZATION; QUANTUM CHEMISTRY; REDUCTION; SUBSTITUTION REACTION; THERMOSTABILITY;

POLYMER SCIENCE;

EID: 4444318889     PISSN: 00323861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.polymer.2004.07.027     Document Type: Article

References (36)

1. L.K. Johnson, C.M. Killian, and M.J. Brookhart J Am Chem Soc 117 1995 6414
2. B.L. Small, M.J. Brookhart, and A.M. Bennett J Am Chem Soc 120 1998 4049
3. C.M. Killian, D.J. Tempel, L.K. Johnson, and M.J. Brookhart J Am Chem Soc 118 1996 11664
4. G.J. Britovsek, M. Bruce, V.C. Gibson, B.S. Kimberley, P.J. Maddox, S. Mastoianni, S.J. McTavish, C. Redshaw, G.A. Solan, A.S. Stromberg, A.J.P. Withe, and P.J. Williams J Am Chem Soc 121 1999 8728
5. R.J. Maldanis, J.S. Wood, A. Chandrasekaran, M.D. Rausch, and J.C.W. Chien J Organomet Chem 645 2002 158
6. D.P. Gates, S.A. Svejda, E. Oñate, C.M. Killian, L.K. Johnson, P.S. White, and M.J. Brookhart Macromolecules 33 2000 2320
7. S. Mecking, L.K. Johnson, L. Wang, and M.J. Brookhart J Am Chem Soc 120 1998 888
8. S.D. Ittel, L.K. Johnson, and M.J. Brookhart Chem Rev 100 2000 1169
9. V.C. Gibson, and S.K. Spitzmesser Chem Rev 103 2003 283
10. S.D. Arthur, M.F. Teasley, D.L. Kerbow, O. Fusco, T. Dall'Occo, and G. Morini PCT Int Appl 2001 51 E. I. Du Pont de Nemours & Co., USA; Basell Technology Company B.V
11. F. Peruch, H. Cramail, and A. Deffieux Macromolecules 32 1999 7977
12. C. Bianchini, G. Mantovani, A. Meli, F. Migliacci, F. Zanobini, F. Laschi, and A. Sommazzi Eur J Inorg Chem 2003 2003 1620
13. T.M. Kooistra, Q. Knijnenburg, J.M.M. Smits, A.D. Horton, P.H.M. Budzelaar, and A.W. Gal Angew Chem Int Ed 40 2001 4719
14. G.J.P. Britovsek, G.K.B. Clentsmith, V.C. Gibson, D.M.L. Goodgame, S.J. McTavish, and Q.A. Pankhurst Catal Commun 3 2002 207
15. D. Reardon, G. Aharonian, S. Gambarotta, and G.P.A. Yap Organomettallics 21 2002 786
16. S.S. Ivanchev, G.A. Tolstikov, V.K. Badaev, N.I. Ivancheva, I.I. Oleinik, M.I. Serushkin, and I.V. Oleinik Polym Sci A 43 2001 1189
17. S.S. Ivanchev, G.A. Tolstikov, V.K. Badaev, N.I. Ivancheva, I.I. Oleinik, S.Ya. Haikin, and I.V. Oleinik Polym Sci A 44 2002 931
18. R.G. Parr, and W. Yang Density-functional theory of atoms and molecules 1989 Oxford University Press Oxford p. 333
19. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel Chem Phys Lett 162 1989 165
20. A.D. Becke Phys Rev A 38 1988 3098
21. J. Perdew Phys Rev B 33 1986 8822
22. A. Schäfer, H. Horn, and R.J. Ahlrichs Chem Phys 97 1992 2571
23. D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, and H. Preuss Theor Chim Acta 97 1991 247
24. O. Vahtras, J. Almlöf, and M.W. Feyereisen Chem Phys Lett 213 1993 514
25. K. Eichkorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlrichs Chem Phys Lett 242 1995 652
26. K. Eichkorn, F. Weigend, O. Treutler, and R. Ahlrichs Theor Chem Acc 97 1997 119
27. K. Eichkorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlrichs Chem Phys Lett 240 1995 283
28. A. Yakimansky, G. Wang, K. Janssens, and M. Van Beylen Polymer 44 2003 6457
29. A.V. Yakimansky, and A.H.E. Mueller J Am Chem Soc 123 2001 4932
30. K.P. Bryliakov, N.V. Semikolenova, V.N. Zudin, V.A. Zakharov, and E.P. Talsi Catal Commun 5 2004 45
31. E.P. Talzi, D.E. Babushkin, N.V. Semikolenova, V.N. Zudin, and V.A. Zakharov Kinet Catal 42 2001 147
32. D.V. Khoroshun, D.G. Musaev, T. Vreven, and K. Morokuma Organometallics 20 2001 2007
33. D.G. Musaev, R.D.J. Froese, M. Svensson, and K. Morokuma J Am Chem Soc 119 1997 367
34. R.D.J. Froese, D.G. Musaev, and K. Morokuma J Am Chem Soc 120 1998 1581
35. D.G. Musaev, R.D.J. Froese, and K. Morokuma Organometallics 17 1998 1850
36. L. Deng, T.K. Woo, L. Cavallo, P.M. Margl, and T. Ziegler J Am Chem Soc 119 1997 6177