Protonated isobutene in zeolites: tert-butyl cation or alkoxide?

Angewandte Chemie - International Edition

Volumn 44, Issue 30, 2005, Pages 4769-4771

  Tuma, Christian ^a   Sauer, Joachim ^a  

^a HUMBOLDT UNIVERSITY   (Germany)

Author keywords

Carbenium ions; Density functional calculations; Heterogeneous catalysis; Hydrocarbons; Zeolites

Indexed keywords

HYDROGEN BONDS; POSITIVE IONS; ZEOLITES;

ALKOXIDES; ISOBUTENE; ZEOLITE FERRIERITE;

BUTENES;

EID: 23044478020     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200501002     Document Type: Article

References (36)

1. a) G. A. Olah, G. K. S. Prakash, J. Sommer, Superacids, Wiley, New York, 1985;
2. b) P. A. Jacobs, Carboniogenic Activity of Zeolites, Elsevier, New York, 1977.
3. M. T. Aronson, R. J. Gorte, W. E. Farneth, D. White, J. Am. Chem. Soc. 1989, 111, 840.
4. a) T. Xu, J. Zhang, E. J. Munson, J. F. Haw, J. Chem. Soc. Chem. Commun. 1994, 2733;
5. b) J. F. Haw, J. B. Nicholas, T. Xu, L. W. Beck, D. B. Ferguson, Acc. Chem. Res. 1996, 29, 259.
6. a) I. N. Senchenya, V. B. Kazansky, Catal. Lett. 1991, 8, 317;
7. b) V. B. Kazansky, M. V. Frash, R. A. van Santen, Appl. Catal. A 1996, 146, 225.
8. J. F. Haw, Phys. Chem. Chem. Phys. 2002, 4, 5431.
9. M. Bjørgen, F. Bonino, S. Kolboe, K.-P. Lillerud, A. Zecchina, S. Bordiga, J. Am. Chem. Soc. 2003, 125, 15 863.
10. a) S. Yang, J. N. Kondo, K. Domen, J. Phys. Chem. B 2001, 105, 7878;
11. b) S. Yang, J. N. Kondo, K. Domen, Catal. Today 2002, 73, 113.
12. a) L. A. Clark, M. Sierka, J. Sauer, J. Am. Chem. Soc. 2003, 125, 2136;
13. b) L. A. Clark, M. Sierka, J. Sauer, J. Am. Chem. Soc. 2004, 126, 936.
14. P. E. Sinclair, A. de Vries, P. Sherwood, R. A. Catlow, R. A. van Santen, J. Chem. Soc. Faraday Trans. 1998, 94, 3401.
15. a) M. Boronat, P. Viruela, A. Corma, Phys. Chem. Chem. Phys. 2001, 3, 3235;
16. b) M. Boronat, C. M. Zicovich-Wilson, P. Viruela, A. Corma, J. Phys. Chem. B 2001, 105, 11 169.
17. X. Rozanska, R. A. van Santen, T. Demuth, F. Hutschka, J. Hafner, J. Phys. Chem. B 2003, 107, 1309.
18. M. Boronat, P. M. Viruela, A. Corma, J. Am. Chem. Soc. 2004, 126, 3300.
19. N. D. Lazo, B. R. Richardson, P. D. Schettler, J. L. White, E. J. Munson, J. F. Haw, J. Phys. Chem. 1991, 95, 9420.
20. H. Ishikawa, E. Yoda, J. N. Kondo, F. Wakabayashi, K. Domen, J. Phys. Chem. B 1999, 103, 5681.
21. V. Nieminen, M. Sierka, D. Yu. Murzin, J. Sauer, J. Catal. 2005, 231, 393.
22. P. A. Vaughan, Acta Crystallogr. 1966, 27, 983.
23. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
24. 0 for aluminum and silicon, respectively) or according to an ultrasoftness scheme
25. 0 for hydrogen, carbon, and oxygen, respectively).
26. 0. Vibrational modes were projected.
27. CPMD 3.7.2: Copyright MPI für Festkörperforschung, Stuttgart, 1997-2001, and IBM Research Division, Zürich, 1990-2003.
28. T. A. Wesolowski, O. Parisel, Y. Ellinger, J. Weber, J. Phys. Chem. A 1997, 101, 7818.
29. S. Grimme, J. Comput. Chem. 2004, 25, 1463.
30. C. Tuma, J. Sauer, Chem. Phys. Lett. 2004, 387, 388.
31. X. Xu, W. A. Goddard III, Proc. Natl. Acad. Sci. USA 2004, 101, 2673.
32. J. N. Kondo, E. Yoda, H. Ishikawa, F. Wakabayashi, K. Domen, J. Catal. 2000, 191, 275.
33. a) J. N. Kondo, H. Ishikawa, E. Yoda, F. Wakabayashi, K. Domen, J. Phys. Chem. B 1999, 103, 8538;
34. b) J. N. Kondo, L. Shao, F. Wakabayashi, K. Domen, J. Phys. Chem. B 1997, 101, 9314.
35. C. Tuma, A. D. Boese, N. C. Handy, Phys. Chem. Chem. Phys. 1999, 1, 3939.
36. K. Onda, K. Tanabe, H. Noguchi, K. Domen, A. Wada, J. Phys. Chem. B 2003, 107, 11 391.