caa a22 4500 477080936 CHVBK 20180405111449.0 cr unu---uuuuu 170330e19960501xx s 000 0 eng 10.1007/BF02431178 doi (NATIONALLICENCE)springer-10.1007/BF02431178 Creating chiral centres in zeolite Y by the introduction of R-1,3-dithiane 1-oxide as a modifier: Computer simulation of the modifier stability [Elektronische Daten] [David Willock, Donald Bethell, Saskia Feast, Graham Hutchings, Frank King, Philip Bulman Page] 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. J.C. Baltzer AG, Science Publishers, 1996 zeolite Y nationallicence simulation nationallicence enantioselective nationallicence dehydration nationallicence heterogeneous nationallicence Willock David Leverhulme Centre for Innovative Catalysis, Department of Chemistry, University of Liverpool, PO Box 147, L69 3BX, Liverpool, UK aut Bethell Donald Leverhulme Centre for Innovative Catalysis, Department of Chemistry, University of Liverpool, PO Box 147, L69 3BX, Liverpool, UK aut Feast Saskia Leverhulme Centre for Innovative Catalysis, Department of Chemistry, University of Liverpool, PO Box 147, L69 3BX, Liverpool, UK aut Hutchings Graham Leverhulme Centre for Innovative Catalysis, Department of Chemistry, University of Liverpool, PO Box 147, L69 3BX, Liverpool, UK aut King Frank ICI Katalco, Research and Technology Group, PO Box 1, TS23 1LB, Billingham, Cleveland, UK aut Bulman Page Philip Leverhulme Centre for Innovative Catalysis, Department of Chemistry, University of Liverpool, PO Box 147, L69 3BX, Liverpool, UK aut Topics in Catalysis Baltzer Science Publishers, Baarn/Kluwer Academic Publishers 3/1-2(1996-05-01), 77-89 1022-5528 3:1-2<77 1996 3 11244 https://doi.org/10.1007/BF02431178 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF02431178 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Willock David Leverhulme Centre for Innovative Catalysis, Department of Chemistry, University of Liverpool, PO Box 147, L69 3BX, Liverpool, UK aut NATIONALLICENCE 700 1- Bethell Donald Leverhulme Centre for Innovative Catalysis, Department of Chemistry, University of Liverpool, PO Box 147, L69 3BX, Liverpool, UK aut NATIONALLICENCE 700 1- Feast Saskia Leverhulme Centre for Innovative Catalysis, Department of Chemistry, University of Liverpool, PO Box 147, L69 3BX, Liverpool, UK aut NATIONALLICENCE 700 1- Hutchings Graham Leverhulme Centre for Innovative Catalysis, Department of Chemistry, University of Liverpool, PO Box 147, L69 3BX, Liverpool, UK aut NATIONALLICENCE 700 1- King Frank ICI Katalco, Research and Technology Group, PO Box 1, TS23 1LB, Billingham, Cleveland, UK aut NATIONALLICENCE 700 1- Bulman Page Philip Leverhulme Centre for Innovative Catalysis, Department of Chemistry, University of Liverpool, PO Box 147, L69 3BX, Liverpool, UK aut NATIONALLICENCE 773 0- Topics in Catalysis Baltzer Science Publishers, Baarn/Kluwer Academic Publishers 3/1-2(1996-05-01), 77-89 1022-5528 3:1-2<77 1996 3 11244 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer