Synthesis of a Specified, Silica Molecular Sieve Using Computationally Predicted Organic Structure Directing Agents

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dc.citation.firstpage8372
dc.citation.issueNumber32
dc.citation.journalTitleAngewandte Chemie International Edition
dc.citation.lastpage8374
dc.citation.volumeNumber53
dc.contributor.authorSchmidt, Joel E.
dc.contributor.authorDeem, Michael W.
dc.contributor.authorDavis, Mark E.
dc.date.accessioned2014-08-04T20:53:45Z
dc.date.available2014-08-04T20:53:45Z
dc.date.issued2014
dc.description.abstractCrystalline molecular sieves are used in numerous applications, where the properties exploited for each technology are the direct consequence of structural features. New materials are typically discovered by trial and error, and in many cases, organic structure-directing agents (OSDAs) are used to direct their formation. Here, we report the first successful synthesis of a specified molecular sieve through the use of an OSDA that was predicted from a recently developed computational method that constructs chemically synthesizable OSDAs. Pentamethylimidazolium is computationally predicted to have the largest stabilization energy in the STW framework, and is experimentally shown to strongly direct the synthesis of pure-silica STW. Other OSDAs with lower stabilization energies did not form STW. The general method demonstrated here to create STW may lead to new, simpler OSDAs for existing frameworks and provide a way to predict OSDAs for desired, theoretical frameworks.
dc.identifier.citationSchmidt, Joel E., Deem, Michael W. and Davis, Mark E.. "Synthesis of a Specified, Silica Molecular Sieve Using Computationally Predicted Organic Structure Directing Agents." <i>Angewandte Chemie International Edition,</i> 53, no. 32 (2014) Wiley: 8372-8374. http://dx.doi.org/10.1002/anie.201404076.
dc.identifier.doihttp://dx.doi.org/10.1002/anie.201404076
dc.identifier.urihttps://hdl.handle.net/1911/76352
dc.language.isoeng
dc.publisherWiley
dc.rightsThis is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by Wiley.
dc.subject.keywordcomputer chemistry
dc.subject.keywordmicroporous materials
dc.subject.keywordsilicates
dc.subject.keywordstructure-directing agents
dc.subject.keywordzeolites
dc.titleSynthesis of a Specified, Silica Molecular Sieve Using Computationally Predicted Organic Structure Directing Agents
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpost-print
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