Abstract
Using the self-consistent charge-Xα method, a stable sorption complex was found for propene approaching the S1 centre of zeolite A or the S2 centre of zeolites X and Y. The following conditions were used: the C1-C2 bond was parallel to the Si1-Si2 line, 320pm distant from the calcium ion; the propene carbon backbone was parallel to the plane of the six-ring cluster, the centre of the double bond being displaced by 26.5 pm with respect to the calcium ion in the direction of the Si2 atom so that the terminal carbon atom (C1) was closer to the calcium ion than C2.
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