| 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 |