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Issue 23, 2013
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Computational prediction of chemically synthesizable organic structure directing agents for zeolites

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Abstract

We describe a computational procedure to predict chemically synthesizable organic structure directing agents (OSDAs) for zeolites. To identify these structure-directing agents, we apply transformations from organic chemistry to a library of available reagents. The compounds are scored based upon stability under synthesis conditions, rigidity, volume, geometric compatibility, and energy of interaction with the target zeolite. We illustrate the method on the three zeolites AEI, ITE, and STF. This method can be used to search for novel, perhaps cheaper or more effective, OSDAs to synthesize known zeolites. The method also has the potential to identify OSDAs that will allow the synthesis of novel, perhaps even theoretically predicted, zeolites.

Graphical abstract: Computational prediction of chemically synthesizable organic structure directing agents for zeolites

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Publication details

The article was received on 08 Feb 2013, accepted on 26 Apr 2013 and first published on 26 Apr 2013


Article type: Paper
DOI: 10.1039/C3TA10626H
Citation: J. Mater. Chem. A, 2013,1, 6750-6760
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    Computational prediction of chemically synthesizable organic structure directing agents for zeolites

    R. Pophale, F. Daeyaert and M. W. Deem, J. Mater. Chem. A, 2013, 1, 6750
    DOI: 10.1039/C3TA10626H

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