The DOI matches its Crossref record; 8 of the 8 references it cites were found in a registry or an index.
Use of ab Initio Calculations toward the Rational Design of Room Temperature Ionic Liquids
Abstract
Ionic liquids are gaining substantial interest as alternative reaction media. Despite the overwhelming amount of evidence suggesting a relationship between their structure and melting point, there still remains the problem of selectively choosing a particular ionic pair that will produce a liquid at room temperature. Ionic liquids based on 1-alkyl-3-methylimidazolium halides have been investigated using ab initio calculations utilizing Gaussian 98 and the 6-31G* and 6-31+G* basis sets. The calculated interaction energy was found to increase in magnitude with decreasing alkyl chain length at the Hartree−Fock level, although no trend was found to exist with increasing anionic radius. Correlations between melting point and interaction energy were investigated. Linear trends were found to exist in the 1- n -butyl-3-methylimidazolium (Bmim) halide series as well as the 1-alkyl-3-methylimidazolium iodide series.
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Cites
Room-Temperature Ionic Liquids. Solvents for Synthesis and Catalysis
Welton, T. (1999) · Chemical Reviews · doi:10.1021/cr980032t · Cited by 11,852
Huddleston, J. G., Visser, A. E., Reichert, W. M., Willauer, H. D., Broker, G. A., & Rogers, R. D. (2001) · Green Chemistry · doi:10.1039/b103275p · Cited by 3,712
Ionic liquids. Green solvents for the future
Earle, M. J., & Seddon, K. R. (2000) · Pure and Applied Chemistry · doi:10.1351/pac200072071391 · Cited by 2,811
CO2 Capture by a Task-Specific Ionic Liquid
Bates, E. D., Mayton, R. D., Ntai, I., & Davis, J. H. (2002) · Journal of the American Chemical Society · doi:10.1021/ja017593d · Cited by 2,270
Chun, S., Dzyuba, S. V., & Bartsch, R. A. (2001) · Analytical Chemistry · doi:10.1021/ac010061v · Cited by 520
Ionic Liquids Based on FeCl3 and FeCl2. Raman Scattering and ab Initio Calculations
Sitze, M. S., Schreiter, E. R., Patterson, E. V., & Freeman, R. G. (2001) · Inorganic Chemistry · doi:10.1021/ic001042r · Cited by 360
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Stereoselective Halogenations of Alkenes and Alkynes in Ionic Liquids
Chiappe, C., Capraro, D., Conte, V., & Pieraccini, D. (2001) · Organic Letters · doi:10.1021/ol015631s · Cited by 100
Cited by
How Ionic Are Room-Temperature Ionic Liquids? An Indicator of the Physicochemical Properties
Tokuda, H., Tsuzuki, S., Susan, M. A. B. H., Hayamizu, K., & Watanabe, M. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp064159v · Cited by 1,206
Ionic liquids: solvent properties and organic reactivity
Chiappe, C., & Pieraccini, D. (2005) · Journal of Physical Organic Chemistry · doi:10.1002/poc.863 · Cited by 1,169
Basicity of Nucleophilic Carbenes in Aqueous and Nonaqueous SolventsTheoretical Predictions
Magill, A. M., Cavell, K. J., & Yates, B. F. (2004) · Journal of the American Chemical Society · doi:10.1021/ja038973x · Cited by 451
Metadata
- Authors
- Turner, E. A., Pye, C. C., & Singer, R. D.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2003-03-11
- Volume
- 107
- Issue
- 13
- Pages
- 2277-2288
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2064188787
- Cited by
- 373
- References
- 8
- FWCI
- 9.52
- Type
- journal article
- Language
- en
- Open access
- closed
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