Premium
Design of Organic Structure Directing Agents for Chiral Zeolite Beta A
Author(s) -
Daeyaert Frits,
Deem Michael W.
Publication year - 2019
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201900101
Subject(s) - zeolite , stereoselectivity , enantiomer , combinatorial chemistry , catalysis , in silico , chemistry , materials science , organic chemistry , biochemistry , gene
We have designed chiral organic structure directing agents (OSDAs) to direct the formation of enantiomerically enriched zeolite BEA. The in silico design was a combination of a multi‐objective scoring function with exhaustive and stochastic virtual combinatorial chemistry and de novo design algorithms. Importantly, the algorithms used directly consider the synthetic accessibility of the designed OSDAs. We have identified 175 putative OSDAs of which one enantiomer has a low stabilization energy in the P4 1 22 enantiomorph of zeolite BEA and the mirror image enantiomer has a significantly less favorable stabilization energy. In addition, 42 of the designed compounds have a significantly less favorable stabilization energy in the competing BEB zeolite. Enantiomerically pure zeolite BEA is of interest for stereoselective separation and catalysis.