A nonempirical molecular orbital study of the siting and pairing of aluminum in ferrierite

Autor:	Janos B. Nagy, P. Galet, Eric G. Derouane, Jean-Marie André, Joseph Delhalle, J. G. Fripiat
Rok vydání:	1985
Předmět:	Ferrierite Chemistry Computational chemistry Chemical physics Covalent bond Pairing General Engineering Ab initio Charge density Molecular orbital Physical and Theoretical Chemistry Zeolite Mordenite
Zdroj:	The Journal of Physical Chemistry. 89:1932-1937
ISSN:	1541-5740 0022-3654
DOI:	10.1021/j100256a024
Popis:	Ab initio molecular orbital calculations were performed on model clusters with a geometry derived from the known structure of ferrierite. The data show that siting and pairing of aluminum probably take place preferentially in the six-membered rings. As observed earlier for mordenite and zeolite ZSM-5, charge distribution analyses indicate the highly covalent nature of the zeolitic framework and its behavior as a weak but soft (anionic) base. 26 references, 10 figures, 8 tables.
Databáze:	OpenAIRE
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