Aggregation models of potential cyclical trimethylsulfonium dicyanamide ionic liquid clusters

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dc.contributor Wichita State University. Department of Chemistry en_US
dc.contributor.author Carper, W. Robert en_US
dc.contributor.author Langenwalter, Kevin en_US
dc.contributor.author Nooruddin, Naveed S. en_US
dc.contributor.author Kullman, Michael J. en_US
dc.contributor.author Gerhard, Dirk en_US
dc.contributor.author Wasserscheid, Peter en_US
dc.date.accessioned 2012-02-06T17:16:29Z
dc.date.available 2012-02-06T17:16:29Z
dc.date.issued 2009-02-19 en_US
dc.identifier 19161293 en_US
dc.identifier 101157530 en_US
dc.identifier 10.1021/jp809215z en_US
dc.identifier.citation The journal of physical chemistry. B. 2009 Feb 19; 113(7): 2031-41. en_US
dc.identifier.issn 1520-6106 en_US
dc.identifier.issn 1520-5207 en_US
dc.identifier.uri http://dx.doi.org/10.1021/jp809215z en_US
dc.identifier.uri http://hdl.handle.net/10057/4327
dc.description Click on the DOI link below to access the article. en_US
dc.description.abstract Raman and infrared spectra of trimethylsulfonium dicyanamide [(CH(3))(3)SN(CN)(2)] are reported and accurately reproduced by DFT methods (B3LYP and B3PW91), MP2, and MP3, and to a lesser extent by the RHF method. The (CH(3))(3)SN(CN)(2) ionic liquid forms two isomeric dimers that are of cyclic structure, one of which is 13 kcal/mol lower in energy than the other. Both isomeric cyclic pairs (versions 1 and 2), [(CH(3))(3)SN(CN)(2)](2), have the potential to further combine and form a common structure containing four pairs of (CH(3))(3)SN(CN)(2). This structure can then conceivably undergo a stacking procedure to form extended ionic liquid nanotubes of eight ionic liquids, [(CH(3))(3)SN(CN)(2)](8). The possible formation of gas phase ionic liquid clusters of two, four, and eight trimethylsulfonium dicyanamide ionic liquids is supported by highly exergonic free energy changes obtained from B3LYP/(6-311+G(d,p)) density functional calculations. en_US
dc.format.extent 2031-41 en_US
dc.language.iso eng en_US
dc.publisher American Chemical Society en_US
dc.relation.ispartofseries The journal of physical chemistry. B en_US
dc.relation.ispartofseries J Phys Chem B en_US
dc.source NLM en_US
dc.subject.mesh Computer Simulation en_US
dc.subject.mesh Gases/chemistry en_US
dc.subject.mesh Ionic Liquids/chemistry en_US
dc.subject.mesh Models, Chemical en_US
dc.subject.mesh Molecular Structure en_US
dc.subject.mesh Nitriles/chemistry en_US
dc.subject.mesh Spectrophotometry, Infrared en_US
dc.subject.mesh Spectrum Analysis, Raman en_US
dc.subject.mesh Sulfonium Compounds/chemistry en_US
dc.title Aggregation models of potential cyclical trimethylsulfonium dicyanamide ionic liquid clusters en_US
dc.type Article en_US
dc.coverage.spacial United States en_US
dc.description.version peer reviewed en_US
dc.rights.holder Copyright © 2009 American Chemical Society en_US

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