2019
DOI: 10.1002/slct.201900101
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Design of Organic Structure Directing Agents for Chiral Zeolite Beta A

Abstract: 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 P4122 ena… Show more

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Cited by 5 publications
(6 citation statements)
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“…The 1 H MAS and 1 H− 13 C CP-MAS spectra of the as-made R-STW are also provided in Figures S18 and S20. The consistency between the 1 H− 13 C CP-MAS spectrum of the as-made R-STW (Figure S20) and the solution-state 13 C spectrum of the synthesized OSDA 16 indicates that the structure of the chiral OSDA is completely preserved during crystallization.…”
Section: Resultsmentioning
confidence: 82%
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“…The 1 H MAS and 1 H− 13 C CP-MAS spectra of the as-made R-STW are also provided in Figures S18 and S20. The consistency between the 1 H− 13 C CP-MAS spectrum of the as-made R-STW (Figure S20) and the solution-state 13 C spectrum of the synthesized OSDA 16 indicates that the structure of the chiral OSDA is completely preserved during crystallization.…”
Section: Resultsmentioning
confidence: 82%
“…The symmetry lowering from P6 1(5) 22 to P6 1(5) that was observed in the as-made pure-silica STW 15 is not observed in the NMR data. 13 C NMR data do not show the presence of amino acids within the as-prepared samples (Figure 3b).…”
Section: Resultsmentioning
confidence: 95%
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“…The design and synthesis of novel structure directing agents remains an important topic in the research field of chiral zeolites. [ 159 ]…”
Section: Versatile Chemistry Of Chiral Ceramic Nanostructuresmentioning
confidence: 99%