ISSN:
1572-9028
Keywords:
zeolite Y
;
simulation
;
enantioselective
;
dehydration
;
heterogeneous
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract In an earlier paper we have shown that R-1,3-dithiane 1-oxide adsorbed in zeolite Y is able to dehydrate the S enantiomer of butan-2-ol at a rate of up to 19 times greater than the R enantioner. Thus a heterogeneous enantioselective catalyst has been produced by the introduction of a chiral modifier into an achiral zeolite. The modifier remains stable at temperatures of up to at least 180°C. In this paper we present results of computer simulation work on this system which suggest that the observed stability of the R-1,3-dithiane 1-oxide in the zeolite is due to proton transfer between the zeolite and the molecule. We suggest that the molecule is present as a counter cation to the framework. A combination of energy minimisation, Monte Carlo and molecular dynamics techniques are used to study the zeolite Y and R-1,3-dithiane 1-oxide system. Consistent force field potentials are used to describe both the zeolite framework and the adsorbed molecule.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF02431178
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