29Si NMR chemical shifts of silicate species: Ab initio study of environment and structure effects

Journal of the American Chemical Society

Volumn 118, Issue 51, 1996, Pages 13015-13020

  Moravetski, Viktor ^a   Hill, Jörg R ^b   Eichler, Uwe ^b   Cheetham, Anthony K ^a   Sauer, Joachim ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b HUMBOLDT UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

SILICATE;

ARTICLE; DRUG STRUCTURE; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE;

EID: 0030467670     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja962506g     Document Type: Article

References (33)

1. Davis, M. E.Chem. Mater. 1992, 4, 756.
2. Lok, B. M.; Cannan, T. R.; Messina, C. A. ZEOLITES 1983, 3, 282.
3. Engelhardt, G.; Michel, D. High-Resolution Solid-State NMR of Silicates and Zeolites Wiley: Chicester, 1987.
4. McCormick, A. V.; Bell, A. T. Catal. Rev.-Sci. Eng. 1989, 31, 97.
5. Engelhardt, G.; Jancke, H.; Hoebbel, D.; Wieker, W. Z. Chem. 1974, 14, 109.
6. Engelhardt, G.; Zeigan, D.; Jancke, H.; Hoebbel, D.; Wieker, W. Z. Anorg. Allg. Chem. 1975, 418, 17.
7. Engelhardt, G.; Altenburg, W.; Hoebbel, D.; Wieker, W. Z. Anorg. Allg. Chem. 1977, 428, 43.
8. Harris, R. K.; Knight, C. T. G.; Hull, W. E. J. Am. Chem. Soc. 1981, 103, 1577.
9. Harris, R. K.; Knight, C. T. G. J. Chem. Soc., Faraday Trans. 2 1983, 79, 1525.
10. Kinrade, S. D.; Swaddle, T. W. J. Am. Chem. Soc. 1986, 108, 7159.
11. Knight, C. T. G.; Kirkpatrick, R. J.; Oldfield, E. J. Chem. Soc., Chem. Commun. 1989, 919.
12. Mortlock, R. F.; Bell, A. T.; Radke. C. J. J. Phys. Chem. 1991, 95, 7847.
13. Harris, R. K.; O'Connor, M. J.; Curzon, E. H.; Howarth, O. W. J. Magn. Reson. 1984, 57, 115.
14. Tossel, J. A.; Lazzeretti, P. Chem. Phys. 1987, 112, 205.
15. Tossel, J. A. Phys. Chem. Miner. 1991, 17, 654.
16. Wolff, R.; Vogel, C.; Radeglia, R. In Nuclear Magnetic Shieldings and Molecular Structure, Tossell, J. A., Ed.; Kluwer Academic Publishers: Netherlands, 1993; p 385.
17. Wolff, R.; Radeglia, R. J. Mol. Struct. (THEOCHEM) 1994, 313, 111.
18. Uchino, T.; Sakka, T.; Ogata, Y.; Iwasaki, M. J. Phys. Chem. 1992, 96, 7308.
19. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.
20. Boys, S. F.; Bernardi, F. B. Mol. Phys. 1970, 19, 553.
21. van Duijneveldt, F. B.; Jeanne, G. C. M.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Lenthe, J. H. Chem. Rev. 1994, 94, 1873.
22. Davidson, W. R.; Kebarle, P. J. Am. Chem. Soc. 1976, 98, 6133.
23. Hill, J.-R.; Sauer, J. J. Phys. Chem. 1994, 98, 1238.
24. Huzinaga, S. Approximate Atomic Wave Functions I, II; Department of Chemistry Report, University of Alberta: Edmonton, Alberta, Canada, 1971.
25. Häser, M.; Ahlrichs, R.; Baron, H. P.; Weis, P.; Horn, H. Theor. Chim. Acta 1992, 83, 455.
26. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165. TURBOMOLE and TurboNMR are commercially available from MSI, San Diego, CA.
27. Kutzelnigg, W.; Fleischer, U.; Schindler, M. NMR Basic Princ. Prog. 1990, 23, 165.
28. Jameson, C. A. Chem. Phys. Lett. 1988, 149, 300.
29. Iler, R. K. The Chemistry of Silica; Wiley-Interscience: New York, 1979, Chapter 6.
30. Sjoberg, S.; Ohman, L. O.; Ingri, N. Acta Chem. Scand. Ser. 1985, A39, 93.
31. Unger, B.; Jancke, H.; Hähnert, M.; Stade, H. J. Sol-Gel Sci. Technol. 1994, 2, 51.
32. Engelhardt, G.; Radeglia, R. Chem. Phys. Lett. 1984, 108, 271.
33. Wijnen, P. W. J. G.; Beelen, T. P. M.; de Haan, J. W.; Rummens, C. P. J.; van Ven, L. J. M.; van Santen, R. A. J. Non-Cryst. Solids 1989, 109, 85.