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

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dc.citation.firstpage8372en_US
dc.citation.issueNumber32en_US
dc.citation.journalTitleAngewandte Chemie International Editionen_US
dc.citation.lastpage8374en_US
dc.citation.volumeNumber53en_US
dc.contributor.authorSchmidt, Joel E.en_US
dc.contributor.authorDeem, Michael W.en_US
dc.contributor.authorDavis, Mark E.en_US
dc.date.accessioned2014-08-04T20:53:45Zen_US
dc.date.available2014-08-04T20:53:45Zen_US
dc.date.issued2014en_US
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.en_US
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.en_US
dc.identifier.doihttp://dx.doi.org/10.1002/anie.201404076en_US
dc.identifier.urihttps://hdl.handle.net/1911/76352en_US
dc.language.isoengen_US
dc.publisherWileyen_US
dc.rightsThis is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by Wiley.en_US
dc.subject.keywordcomputer chemistryen_US
dc.subject.keywordmicroporous materialsen_US
dc.subject.keywordsilicatesen_US
dc.subject.keywordstructure-directing agentsen_US
dc.subject.keywordzeolitesen_US
dc.titleSynthesis of a Specified, Silica Molecular Sieve Using Computationally Predicted Organic Structure Directing Agentsen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpost-printen_US
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