Molecular mechanics calculations on the N,N-diethyl-3,5-dimethylpiperidinium ions in MEL and MFI

Microporous Materials

Volumn 8, Issue 5-6, 1997, Pages 223-229

  Njo, Swie Lan ^a   Koegler, Jan Henk ^a   Van Koningsveld, Henk ^a   Van De Graaf, Bastiaan ^a  

^a DELFT UNIVERSITY OF TECHNOLOGY   (Netherlands)

Author keywords

Mel; Mfi; Molecular mechanics; N,N Diethyl 3,5 dimethylpiperidinium; Template; Zeolite

Indexed keywords

IONS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; SYNTHESIS (CHEMICAL);

DIETHYL DIMETHYLPIPERIDINIUM (DDP) IONS;

ZEOLITES;

EID: 0031095484     PISSN: 09276513     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0927-6513(96)00075-2     Document Type: Article

References (19)

1. P. Chu, US Pat. 3 709 979 (1973).
2. Y. Nakagawa, WO Pat. 95 09812 (1995).
3. O. Terasaki, T. Ohsuna, H. Sakuma, D. Watanabe, Y. Nakagawa and R.C. Medrud, Chem. Mater., 8 (1996) 463.
4. R.G. Bell, D.W. Lewis, P. Voigt, C.M. Freeman, J.M. Thomas and C.R.A. Catlow, Stud. Surf. Sci. Catal., 84 (1994) 2075.
5. E. de Vos Burchart, H. van Koningsveld and B. van de Graaf, Microporous Mater., 8 (1997) in press.
6. N.L. Allinger, Y.H. Yuh and J.-H. Lii, J. Am. Chem. Soc., 111 (1989) 8551.
7. Catalysis 4.0 molecular simulation program, Biosym Technologies Inc., San Diego, CA, 1993;
8. C.M. Freeman, C.R.A. Catlow, J.M. Thomas and S. Brøde, Chem. Phys. Lett., 186 (1991) 137.
9. B. van de Graaf, J.M.A. Baas and A. van Veen, Recl. Trav. Chim. Pays-Bas., 99 (1980) 175;
10. B. van de Graaf and J.M.A. Baas, J. Comput. Chem., 5 (1984) 314.
11. S.J. Watowich, E.S. Meyer, R. Hagstrom and R. Josephs, J. Comput. Chem., 9 (1988) 650.
12. B. van de Graaf and J.M.A. Baas, J. Comput. Chem., 9 (1984) 314.
13. E. de Vos Burchart, B. van der Linden, H. van Bekkum and B. van de Graaf, Collect. Czech. Chem. Commun., 57 (1992) 675;
14. A.C.T. van Duin, J.M.A. Baas and B. van de Graaf, J. Chem. Soc., Faraday Trans., 90 (1994) 2881.
15. W.J. Mortier, S.K. Ghosh and S. Sankar, J. Am. Chem. Soc., 108 (1986) 4315.
16. E. de Vos Burchart and B. van de Graaf, J. Comput. Chem., submitted.
17. M. Born and K. Huang, Dynamical Theory of Crystal Lattices, Larendon, Oxford, 1954, p. 388.
18. H. van Koningsveld, J.C. Jansen and H. van Bekkum, Zeolites, 10 (1990) 235.
19. C.A. Fyfe, H. Gies, G.T. Koktailo, C. Pasztor, H. Strobl and D.E. Cox, J. Am. Chem. Soc., 111 (1989) 2470.