Quantum chemical insights into the initiation mechanism of transition metal catalysed polymerisation of isobutene

Applied Catalysis A: General

Volumn 384, Issue 1-2, 2010, Pages 154-164

  Chaffey Millar, Hugh ^a   Kühn, Fritz E ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

DFT; Homogenous catalysis; Manganese; Mechanism; Poly(isobutene); Polymerisation; Quantum chemistry

Indexed keywords

ACETONITRILE; BUTENES; CATALYSIS; MANGANESE; POLYMERIZATION; POLYMERS; QUANTUM CHEMISTRY; QUANTUM THEORY;

ALKYL GROUPS; CHLORINATED SOLVENT; DFT; FUNCTIONAL THEORY; HOMOGENOUS CATALYSIS; INITIATION MECHANISM; METAL-BASED CATALYSTS; MODEL SYSTEM; MOLECULAR-LEVEL INSIGHTS; POLY(ISOBUTENE); POLYMERISATION; QUANTUM CHEMICAL; REACTION ENTHALPIES; ROOM TEMPERATURE; SIDE REACTIONS;

FUNCTIONAL POLYMERS;

EID: 84962367213     PISSN: 0926860X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.apcata.2010.06.020     Document Type: Article

References (49)

1. P. Börzel, K. Bronstert, and F. Hovermann Chem. Abstr. 89 1978 130182 (BASF AG), DE 2,702,604
2. For a (historical) overview and a list of suggested mechanisms see O. Nuyken, M. Vierle, F.E. Kühn, Y. Zhang, Macromol. Symp. 236 (2006) 69-77.
3. X. Cao, and R. Faust Macromolecules 32 1999 5487 5494
4. M. Schäfer, P.C. Wieland, and O. Nuyken J. Polym. Sci. A: Polym. Chem. 21 2002 3725 3733
5. G. Kaszas, J.E. Puskas, and J.P. Kennedy Macromolecules 25 1992 1771 1774
6. J.P. Kennedy, S.C. Feinberg, and S.Y. Huang J. Polym. Sci. Polym. Chem. Ed. 1 1978 243 285
7. J.P. Kennedy, and R.A. Smith J. Polym. Sci. Polym. Chem. Ed. 5 1980 1539 1546
8. M. Vierle, Y. Zhang, E. Herdtweck, M. Bohnenpoll, O. Nuyken, and F.E. Kühn Angew. Chem. Int. Ed. 42 2003 1307 1310
9. M. Bohnenpoll, J. Ismeier, O. Nuyken, M. Vierle, D.K. Schön, and F.E. Kühn Chem. Abstr. 139 2003 246330 (Bayer AG), EP 1,344,785
10. M. Vierle, Y. Zhang, A.M. Santos, K. Khler, C. Haeßner, E. Herdtweck, M. Bohnenpoll, O. Nuyken, and F.E. Kühn Chem. Eur. J. 10 2004 6323 6332
11. A.K. Hijazi, N. Radhakrishnan, K.R. Jain, E. Herdtweck, O. Nuyken, H.M. Walter, P. Hanefeld, B. Voit, and F.E. Kühn Angew. Chem. Int. Ed. 46 2007 7290 7292
12. A.K. Hijazi, H.Y. Yeong, Y. Zhang, E. Herdtweck, O. Nuyken, and F.E. Kühn Macromol. Rapid Commun. 28 2007 670 675
13. Y. Li, B. Diebl, A. Raith, and F.E. Kühn Tetrahedron Lett. 49 2008 5954 5956
14. Y. Li, L.T. Voon, H.Y. Yeong, A.K. Hijazi, N. Radhakrishnan, K. Kohler, B. Voit, O. Nuyken, and F.E. Kuhn Chem. Eur. J. 14 2008 7997 8003
15. A. Guerrero, K. Kulbaba, and M. Bochmann Macromolecules 40 2007 4124 4126
16. A. Guerrero, K. Kulbaba, and M. Bochmann Macromol. Chem. Phys. 209 2008 1714 1720
17. P. Cossee J. Catal. 3 1964 80 88
18. H.H. Brintzinger, D. Fischer, R. Mülhaupt, B. Rieger, and R.M. Waymouth Angew. Chem. Int. Ed. Engl. 34 1995 1143 1170
19. S.D. Ittel, and L.K. Johnson Chem. Rev. 100 2000 1169 1203
20. T.D. Shaffer, J.A.M. Canich, and K.R. Squire Macromolecules 31 1998 5145 5147
21. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Rob, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople Gaussian 03: Revision E. 01 2003 Gaussian, Inc. Wallingford, CT
22. P. Deglmann, E. Ember, P. Hofmann, S. Pitter, and O. Walter Chem. Eur. J. 13 2007 2864 2879
23. J. Li, G. Schreckenbach, and T. Ziegler J. Am. Chem. Soc. 117 1995 486 494
24. P.J. Costa, C.C. Romão, A.C. Fernandes, B. Royo, P.M. Reis, and M.J. Calhorda Chem. Eur. J. 13 2007 3934 3941
25. L.D. McPherson, M. Drees, S.I. Khan, T. Strassner, and M.M. Abu-Omar Inorg. Chem. 43 2004 4036 4050
26. S. Yu, X. Zhang, L. Yin, L. Yao, and X. Xie J. Mol. Struct. (Theochem.) 851 2008 127 133
27. E.I. Izgorodina, D.R.B. Brittain, J.L. Hodgson, E.H. Krenske, C. Yeh Lin, M. Namazian, and M.L. Coote J. Phys. Chem. A 111 2007 10754 10768
28. This was also encountered by the authors of Ref. [20].
29. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B: Condens. Matter Mater. Phys. 37 1988 785 789
30. S.H. Vosko, L. Wilk, and M. Nusair Can. J. Phys. 58 1980 1200 1211
31. P.J. Stephens, F.J. Devlin, C.F. Chabalowski, and M.J.J. Frisch Phys. Chem. 98 1994 11623 11627
32. A.D. Becke J. Chem. Phys. 98 1993 5648
33. R. Ditchfield, W.J. Hehre, and J.A. Pople J. Chem. Phys. 54 1971 724 728
34. W.J. Hehre, R. Ditchfield, and J.A. Pople J. Chem. Phys. 56 1972 2257 2261
35. P.C. Hariharan, and J.A. Pople Theor. Chim. Acta 28 1973 213 222
36. P. Hariharan, and J.A. Pople Mol. Phys. 27 1974 209 214
37. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 270 283
38. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 284 298
39. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 299 310
40. See for example S. Miertus, E. Scrocco, J. Tomasi, Chem. Phys. 55 (1981) 117-119.
41. A.K. Rappé, C.J. Casewit, K.S. Colwell, W.A. Goddard III, and W.M. Skiff J. Am. Chem. Soc. 114 1992 10024 10035
42. See for example (a) M. Namazian, M. Zakery, M.R. Noorbala, M.L. Coote, Chem. Phys. Lett. 451 (2008) 163-168;
43. (b) Y. Takano, K.N. Houk, J. Chem. Theory Comput. 1 (2005) 70-77.
44. A. Frisch, A.B. Nielsen, and A.J. Holder Gaussview Users Manual 2000 Gaussian Inc. Pittsburg
45. D. Feller J. Comp. Chem. 17 1996 1571 1586
46. K.L. Schuchardt, B.T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, and T.L. Windus J. Chem. Inf. Model 47 2007 1045 1052
47. M. Sawamoto Prog. Polym. Sci. 16 1991 111 172
48. E.J. Goethals, and F.D. Prez Prog. Polym. Sci. 32 2007 220 246
49. S.F. Rach, and R.E. Kühn Chem. Rev. 109 2009 2061 2080