In silico design of chiral dimers to direct the synthesis of a chiral zeolite

ABSTRACT

We have applied in silico materials design in an effort to design chiral organic structure directing agents (OSDAs) for the synthesis of enantiomerically enriched STW zeolite. To do so, we have used both exhaustive virtual screening of a limited set of symmetrical imidazolium dimers and a multi-objective genetic algorithm to effectively search a larger virtual combinatorial chemistry space that is too vast for an exhaustive approach.

GRAPHICAL ABSTRACT

KEYWORDS:

• Zeolite
• organic structure directing agent
• synthesis
• in silico synthesis
• synthetic accessibility

ORCID

Michael W. Deem http://orcid.org/0000-0002-4298-3450

Additional information

Funding

This work was supported by Welch Foundation [C-1917-20170325] and by The US Department of Energy Basic Energy Sciences [DE-FG02-18ER].