Simulation of27Al MQMAS NMR spectra of mordenites using point charge model with first layer only and multiple layers of atoms

Bulletin of the Korean Chemical Society

Volumn 28, Issue 11, 2007, Pages 2069-2074

  Seen, Ae Chae ^a   Oc, Hee Han ^a   Sang, Yeon Lee ^b  

^a Korea Basic Science Institute (KBSI)   (South Korea)

^b Kyungpook National University   (South Korea)

Author keywords

27Al MQMAS; Mordenite; Point charge model; Si Al ratio; Solid state NMR

Indexed keywords

COMPUTER PROGRAMMING; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; NUCLEAR MAGNETIC RESONANCE; NUMERICAL METHODS; ZEOLITES;

HIGH VOLUME DENSITY; MULTIPLE QUANTUM MAGIC ANGLE SPINNING (MQMAS); POINT CHARGE MODELS; QUADRUPOLE COUPLING CONSTANTS;

ATOMS;

EID: 36949008512     PISSN: 02532964     EISSN: 12295949     Source Type: Journal    
DOI: 10.5012/bkcs.2007.28.11.2069     Document Type: Article

References (31)

1. Burbidge, B. W.; Keen, I. M.; Eyles, M. K. In Advances in Chemistry Series, Molecular Sieve Zeolites, Physical and Catalytic Properties of Zeolite Modernite; Flanigen, E. M., Sand, L. B., Eds.; American Chemical Society: Washington, 1971; Vol 101-102, p 400.
2. Engelhardt, G.; Michel, D. High Resolution Solid State NMR of Silicates and Zeoltes; John Wiley & Sons: New York, 1987.
3. Klinowski, J. Chem. Rev. 1991, 91, 1459.
4. Fyfe, C. A.; Feng, Y.; Grondey, H.; Kokotailo, G. T.; Gies, H. Chem. Rev. 1991, 91, 1525.
5. Barras, J.; Klinowski, J. J. Chem. Soc. Faraday Trans. 1994, 90, 3719.
6. Fernandez, C.; Amoureux, J. P. Chem. Phys. Lett. 1995, 242, 449.
7. Baltisberger, J. H.; Xu, Z.; Stebbins, J. F.; Wang, S. H.; Pines, A. J. Am. Chem. Soc. 1996, 118, 7209.
8. Ashbrook, S. E.; McManus, J.; MacKenzie, K. J. D.; Wimperis, S. J. Phys. Chem. B 2000, 104, 6408.
9. Chen, T. H.; Wouter, B. H.; Grobet, P. J. Eur. J. Inorg. Chem. 2000, 281.
10. Chen, J.; Chen, T.; Guan, N.; Wang, J. Catal. Today 2004, 93-95, 627.
11. Han, O. H.; Kim, C. S.; Hong, S. B. Angew. Chem. Int. Ed. 2002, 41, 469.
12. Frydman, L.; Harwood, J. S. J. Am. Chem. Soc. 1995, 117, 5367.
13. Medek, A.; Harwood, J. S.; Frydman, L. J. Am. Chem. Soc. 1995, 117, 12779.
14. Mains, G. J.; Nantsis, E. A.; Carper, W. R. J. Phys. Chem. A 2001, 105, 4371.
15. Gauss, J.; Schneider, U.; Ahlrichs, R.; Dohmeier, C.; Schnöckel, H. J. Am. Chem. Soc. 1993, 115, 2402.
16. Koller, H.; Meijer, E. L.; van Santen, R. A. Solid State NMR 1997, 9, 165.
17. Chem, L.; Zhan, M.; Yue, Y.; Ye, C.; Deng, F. Micropor. Mesopor. Mater. 2004, 76, 151.
18. Valiyev, K. A.; Zripov, M. M. Zh. Strukt. Khim. 1966, 7, 494.
19. Schlenker, J. L.; Pluth, J. J.; Smith, J. V. Mat. Res. Bull. 1979, 14, 849.
20. Martucci, A.; Gruciani, G.; Alberti, A.; Ritter, C.; Ciambelli, P.; Rapacciuolo, M. Micropor. Mesopor. Mater. 2000, 35-36, 405.
21. Lippmaa, E.; Samoson, A.; Mägi, M. J. Am. Chem. Soc. 1986, 108, 1730.
22. Frisch, M. J. et al. Gaussian 98, Rev. A.7; Gaussian Inc.: Pittsburgh, PA, 1998.
23. Man, P. P. Phys. Rev. B 1998, 58, 2764.
24. Park, I. W.; Choi, H.; Kim, H. J.; Shin, H. W.; Park, S. S.; Choh, S. H. Phys. Rev. B 2002, 65, 195210.
25. Han, O. H.; Oldfield, E. Inorg. Chem. 1990, 29, 3667.
26. Mortier, W. J.; Pluth, J. J.; Smith, J. V. Mat. Res. Bull. 1975, 10, 1037.
27. Schelenker, J. L.; Pluth, J. J.; Smith, J. V. Mat. Res. Bull. 1978, 13, 77.
28. Schelenker, J. L.; Pluth, J. J.; Smith, J. V. Mat. Res. Bull. 1978, 13, 169.
29. Schelenker, J. L.; Pluth, J. J.; Smith, J. V. Mat. Res. Bull. 1978, 13, 901.
30. Schelenker, J. L.; Pluth, J. J.; Smith, J. V. Mat. Res. Bull. 1979, 14, 751.
31. Ito, M.; Saito, Y. Bull. Chem. Soc. Jpn. 1985, 58, 3035.