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dc.contributor.authorSchmidt, Joel E.
Deem, Michael W.
Davis, Mark E.
dc.date.accessioned 2014-08-04T20:53:45Z
dc.date.available 2014-08-04T20:53:45Z
dc.date.issued 2014
dc.identifier.citation Schmidt, Joel E., Deem, Michael W. and Davis, Mark E.. "Synthesis of a Specified, Silica Molecular Sieve Using Computationally Predicted Organic Structure Directing Agents." Angewandte Chemie International Edition, 53, no. 32 (2014) Wiley: 8372-8374. http://dx.doi.org/10.1002/anie.201404076.
dc.identifier.urihttps://hdl.handle.net/1911/76352
dc.description.abstract Crystalline 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.language.iso eng
dc.publisher Wiley
dc.rights This is an author's peer-reviewed final manuscript, as accepted by the publisher. The published article is copyrighted by Wiley.
dc.title Synthesis of a Specified, Silica Molecular Sieve Using Computationally Predicted Organic Structure Directing Agents
dc.type Journal article
dc.contributor.funder Chevron
dc.contributor.funder U.S. Department of Energy, Office of Science
dc.citation.journalTitle Angewandte Chemie International Edition
dc.subject.keywordcomputer chemistry
microporous materials
silicates
structure-directing agents
zeolites
dc.citation.volumeNumber 53
dc.citation.issueNumber 32
dc.type.dcmi Text
dc.identifier.doihttp://dx.doi.org/10.1002/anie.201404076
dc.identifier.pmid 24961789
dc.identifier.grantID DE-FG02-03ER15456 (U.S. Department of Energy, Office of Science)
dc.type.publication post-print
dc.citation.firstpage 8372
dc.citation.lastpage 8374


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