Abstract
The charge distribution obtained by semiempirical quantum chemical methods for the clusters Na+[Si5AlO6H12]−, Na+[Si3Al3O6H12]3−, Na+[Si5AlO18H12]− and Na+[Si3Al3O18H12]3−, representing SII sites in Na-Y and NA-X zeolites, and for Na+[Si4Al4O14H12]4−, representing SIII site, as well as for the corresponding cation free clusters is discussed critically and comparison is made with previous results. The interaction of ethene and 2-methylpropene with the molecular cluster models for SII Na+ sites and the interaction of benzene with models for SII and SIII Na+ sites is considered on the basis of CNDO/2 quantum chemical calculations. The hydrocarbons are found to interact in a π-complex-like structure with the Na+ ions in Na-Y zeolites. The interaction energy is about 65% of the corresponding gas phase binding energy. These results fit in with the experimental information available.
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