Heterogeneity of Hydroxyl Groups in Faujasites of Various Si/Al: IR and NMR Studies, Quantum Chemical MNDO Calculations

作者: J. Datka , E. Broclawik , J. Klinowski , B. Gil

DOI: 10.1016/S0167-2991(08)63782-9

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摘要: Four kinds of bridging hydroxyls various acid strength:(AlO)a(SiO)3-aSi-OH-Al(SiO)3, n=0-3, have been found by IR spectroscopy in H-faujasites. The proportion between them depended on Si/Al ratio similarly to the Si(nAl) signals 29Si MAS NMR spectra. O-H dissociation energies derived from spectra were practically same as calculated quantum chemistry (MNDO method).

参考文章(9)
Michael J. S. Dewar, Walter Thiel, Ground states of molecules. 38. The MNDO method. Approximations and parameters Journal of the American Chemical Society. ,vol. 99, pp. 4899- 4907 ,(1977) , 10.1021/JA00457A004
Jerzy Datka, Adsorption of benzene and toluene on Y zeolites studied by infrared spectroscopy Journal of the Chemical Society, Faraday Transactions. ,vol. 77, pp. 511- 517 ,(1981) , 10.1039/F19817700511
Jacek Klinowski, Colin A. Fyfe, Gian C. Gobbi, High-resolution solid-state nuclear magnetic resonance studies of dealuminated zeolite Y Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases. ,vol. 81, pp. 3003- 3019 ,(1985) , 10.1039/F19858103003
Norman D. Coggeshall, Electrostatic Interaction in Hydrogen Bonding The Journal of Chemical Physics. ,vol. 18, pp. 978- 983 ,(1950) , 10.1063/1.1747822
D OLSON, The crystal structure of the zeolite hydrogen faujasite Journal of Catalysis. ,vol. 13, pp. 221- 231 ,(1969) , 10.1016/0021-9517(69)90395-9
Michael J. S. Dewar, Eve G. Zoebisch, Eamonn F. Healy, James J. P. Stewart, Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model Journal of the American Chemical Society. ,vol. 107, pp. 3902- 3909 ,(1985) , 10.1021/JA00299A024
Jacek Klinowski, Subramaniam Ramdas, John M. Thomas, Colin A. Fyfe, J. Steven Hartman, A re-examination of Si, Al ordering in zeolites NaX and NaY Journal of the Chemical Society, Faraday Transactions. ,vol. 78, pp. 1025- 1050 ,(1982) , 10.1039/F29827801025
Jacek. Klinowski, Solid-state NMR studies of molecular sieve catalysts Chemical Reviews. ,vol. 91, pp. 1459- 1479 ,(1991) , 10.1021/CR00007A010