Quantum calculations of Brønsted acidity and 1H NMR chemical shift in zeolites

Journal of Molecular Structure: THEOCHEM

Volumn 364, Issue 1, 1996, Pages 51-57

  Feng, Ming Hsiang ^a   Chao, Kuei Jung ^a  

^a NATIONAL TSING HUA UNIVERSITY   (Taiwan)

Author keywords

1H NMR chemical shift; Br nsted acidity; Quantum calculation; Zeolite

Indexed keywords

EID: 8344253187     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(95)04460-4     Document Type: Article

References (30)

1. J.W. Ward, in J.A. Rabo (Ed.), ACS Monog. 171, 1976, p. 118.
2. D. Barthomeuf, in B. Imelik, C. Naccache, Y.B. Tarrit, J.C. Vedrine, G. Coudurier and H. Praliand (Eds.), Catalysis by Zeolites, Elsevier, Amsterdam, 1980, p.55.
3. D. Freude, M. Hunger and H. Pfeifer, Chem. Phys. Lett., 128 (1986) 62.
4. H. Pfeifer, NMR Basic Principles and Progress, (1994) 31.
5. H. Pfeifer, J. Chem. Soc., Faraday Trans., 84 (1988) 3777.
6. G. Engelhardt and D. Michel, High Resolution Solid State NMR of Silicates and Zeolites, Wiley, Chichester, 1987.
7. G.J. Kramer, R.A. van Santen, C.A. Emeis and A.K. Novak, Nature, 363 (1993) 529.
8. G.J. Kramer and R.A. van Santen, J. Am. Chem. Soc., 115 (1993) 2887.
9. H.V. Brand, L.A. Curtiss and L.E. Iton, J. Phys. Chem., 97 (1993) 12773.
10. U. Fleischer, W. Kutzelnigg, A. Bleiber and J. Sauer, J. Am. Chem. Soc., 115 (1993) 7833.
11. K.P. Schrder, J. Sauer, M. Leslie, C.R. A. Catlow and J.M. Thomas, Chem. Phys. Lett., 188 (1992) 320.
12. M.H. Feng and K.J. Chao, J. Chin. Chem. Soc., 41 (1994) 679.
13. J. Sauer and J.-R. Hill, Chem. Phys. Lett., 218 (1994) 333.
14. F. Haase and J. Sauer, J. Am. Chem. Soc., 117 (1995) 3780.
15. F. Haase and J. Sauer, J. Phys. Chem., 98 (1994) 3083.
16. R. Ditchfield, Mol. Phys., 27 (1974) 789.
17. A.E. Hasnsen and T.D. Bouman, J. Chem. Phys., 82 (1985) 5035.
18. M. Schindler and W. Kutzelnigg, J. Chem. Phys., 76 (1982) 1919.
19. A. Corma, F. LLopis, P. Viruela and C. Zicovich-Wilson, J. Am. Chem. Soc., 116 (1994) 134.
20. H.G. Karge and V. Dondur, J. Phys. Chem., 94 (1990) 765.
21. TURBOMOLE program, Biosym Technologies Inc., San Diego, 1993.
22. P.A. Jacobs and W.J. Mortier, Zeolites, 2 (1982) 226.
23. J.A. Tossell and G.V. Gibbs, Acta Crystallogr. Sect. A, 34 (1978) 463.
24. E. Brunner, D. Freude, H. Hunger, H. Pfeifer, W. Reschetilowski and B. Unger, Chem. Phys. Lett., 148 (1988) 226.
25. M. Czjzek, H. Jobic, A.N. Fitch and T. Vogt, J. Phys. Chem., 96 (1992) 1535.
26. J. Datka, W. Kolodziejsski and J. Klinowski, Catal. Lett., 24 (1994) 265.
27. K.F.M.G.J. Scholle, A.P.M. Kentgens, W.S. Veeman, P. Frenken and G.P.M. van der Velden, J. Phys. Chem., 88 (1984) 5.
28. L.A. Curtiss, K. Raghavachari, G.W. Trucks and J. Pople, J. Chem. Phys., 94 (1991) 7221.
29. C.T.W. Chu and C.D. Chang, J. Phys. Chem., 98 (1985) 1569.
30. N. Janes and E. Oldfield, J. Am. Chem. Soc., 107 (1985) 6769.