Aggregation Models of Potential Cyclical Trimethylsulfonium Dicyanamide Ionic Liquid Clusters

Journal article


Publication Details

Author(s): Carper WR, Langenwalter K, Nooruddin NS, Kullman MJ, Gerhard D, Wasserscheid P
Journal: Journal of Physical Chemistry B
Publisher: American Chemical Society
Publication year: 2009
Volume: 113
Journal issue: 7
Pages range: 2031--2041
ISSN: 1520-6106
eISSN: 1520-5207


Abstract


Raman and infrared spectra of trimethylsulfonium dicyanamide [(CH3)3SN(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 (CH3)3SN(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), [(CH3)3SN(CN)2]2, have the potential to further combine and form a common structure containing four pairs of (CH3)3SN(CN)2. This structure can then conceivably undergo a stacking procedure to form extended ionic liquid nanotubes of eight ionic liquids, [(CH3)3SN(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.



FAU Authors / FAU Editors

Wasserscheid, Peter Prof. Dr.
Lehrstuhl für Chemische Reaktionstechnik


Additional Organisation
Exzellenz-Cluster Engineering of Advanced Materials


Research Fields

D Catalytic Materials
Exzellenz-Cluster Engineering of Advanced Materials


How to cite

APA:
Carper, W.R., Langenwalter, K., Nooruddin, N.S., Kullman, M.J., Gerhard, D., & Wasserscheid, P. (2009). Aggregation Models of Potential Cyclical Trimethylsulfonium Dicyanamide Ionic Liquid Clusters. Journal of Physical Chemistry B, 113(7), 2031--2041. https://dx.doi.org/10.1021/jp809215z

MLA:
Carper, W. Robert, et al. "Aggregation Models of Potential Cyclical Trimethylsulfonium Dicyanamide Ionic Liquid Clusters." Journal of Physical Chemistry B 113.7 (2009): 2031--2041.

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Last updated on 2018-06-08 at 15:23

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