Temperature and Pressure Dependence of the Infrared Spectrum of 1-Ethyl-3-Methylimidazolium Trifluoromethanesulfonate Ionic Liquid
The infrared absorption spectrum of 1-ethyl-3-methylimidazolium trifluoromethanesulfonate (EMI–TfO) was investigated at ambient pressure and variable temperatures between 120 and 330 K, or at room temperature and variable pressures up to 10 GPa. Upon cooling, the ionic liquid crystallizes; on the co...
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| Format: | Article |
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MDPI AG
2020-06-01
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| Series: | Applied Sciences |
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| Online Access: | https://www.mdpi.com/2076-3417/10/12/4404 |
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| author | Francesco Trequattrini Anna Celeste Francesco Capitani Oriele Palumbo Adriano Cimini Annalisa Paolone |
| author_facet | Francesco Trequattrini Anna Celeste Francesco Capitani Oriele Palumbo Adriano Cimini Annalisa Paolone |
| author_sort | Francesco Trequattrini |
| collection | DOAJ |
| description | The infrared absorption spectrum of 1-ethyl-3-methylimidazolium trifluoromethanesulfonate (EMI–TfO) was investigated at ambient pressure and variable temperatures between 120 and 330 K, or at room temperature and variable pressures up to 10 GPa. Upon cooling, the ionic liquid crystallizes; on the contrary, upon compression no evidence of crystallization can be obtained from the infrared spectra. Moreover, Density Functional Theory (DFT) calculations were applied to gain a better description of the ionic couple. The ωB97X-D functional, including not only the empirical dispersion corrections but also the presence of a polar solvent, gives a good agreement with the infrared spectrum and suggests that TfO resides above the plane of the imidazolium, with the shorter distance between the O atom of the anion and the C2 atom of the imidazolium ring equal to 2.23 Å. |
| first_indexed | 2024-03-10T18:52:41Z |
| format | Article |
| id | doaj.art-c4d7c0c9f91646f7a56d2b7340466fa7 |
| institution | Directory Open Access Journal |
| issn | 2076-3417 |
| language | English |
| last_indexed | 2024-03-10T18:52:41Z |
| publishDate | 2020-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Applied Sciences |
| spelling | doaj.art-c4d7c0c9f91646f7a56d2b7340466fa72023-11-20T05:04:02ZengMDPI AGApplied Sciences2076-34172020-06-011012440410.3390/app10124404Temperature and Pressure Dependence of the Infrared Spectrum of 1-Ethyl-3-Methylimidazolium Trifluoromethanesulfonate Ionic LiquidFrancesco Trequattrini0Anna Celeste1Francesco Capitani2Oriele Palumbo3Adriano Cimini4Annalisa Paolone5Dipartimento di Fisica, Sapienza Università di Roma, Piazzale A. Moro 5, 00185 Roma, ItalyInstitut de Chimie et des Materiaux Paris-Est, CNRS UMR 7182, UPEC, 2-8, rue Henri Dunant, 94320 Thiais, FranceSynchrotron SOLEIL, L’Orme des Merisiers, 91192 Saint-Aubin, Gif sur Yvette CEDEX, FranceConsiglio Nazionale delle Ricerche-Istituto dei Sistemi Complessi, U.O.S. La Sapienza, Piazzale A. Moro 5, 00185 Roma, ItalyConsiglio Nazionale delle Ricerche-Istituto dei Sistemi Complessi, U.O.S. La Sapienza, Piazzale A. Moro 5, 00185 Roma, ItalyConsiglio Nazionale delle Ricerche-Istituto dei Sistemi Complessi, U.O.S. La Sapienza, Piazzale A. Moro 5, 00185 Roma, ItalyThe infrared absorption spectrum of 1-ethyl-3-methylimidazolium trifluoromethanesulfonate (EMI–TfO) was investigated at ambient pressure and variable temperatures between 120 and 330 K, or at room temperature and variable pressures up to 10 GPa. Upon cooling, the ionic liquid crystallizes; on the contrary, upon compression no evidence of crystallization can be obtained from the infrared spectra. Moreover, Density Functional Theory (DFT) calculations were applied to gain a better description of the ionic couple. The ωB97X-D functional, including not only the empirical dispersion corrections but also the presence of a polar solvent, gives a good agreement with the infrared spectrum and suggests that TfO resides above the plane of the imidazolium, with the shorter distance between the O atom of the anion and the C2 atom of the imidazolium ring equal to 2.23 Å.https://www.mdpi.com/2076-3417/10/12/4404infrared spectroscopydiamond anvil cellDFT calculationsionic couple |
| spellingShingle | Francesco Trequattrini Anna Celeste Francesco Capitani Oriele Palumbo Adriano Cimini Annalisa Paolone Temperature and Pressure Dependence of the Infrared Spectrum of 1-Ethyl-3-Methylimidazolium Trifluoromethanesulfonate Ionic Liquid Applied Sciences infrared spectroscopy diamond anvil cell DFT calculations ionic couple |
| title | Temperature and Pressure Dependence of the Infrared Spectrum of 1-Ethyl-3-Methylimidazolium Trifluoromethanesulfonate Ionic Liquid |
| title_full | Temperature and Pressure Dependence of the Infrared Spectrum of 1-Ethyl-3-Methylimidazolium Trifluoromethanesulfonate Ionic Liquid |
| title_fullStr | Temperature and Pressure Dependence of the Infrared Spectrum of 1-Ethyl-3-Methylimidazolium Trifluoromethanesulfonate Ionic Liquid |
| title_full_unstemmed | Temperature and Pressure Dependence of the Infrared Spectrum of 1-Ethyl-3-Methylimidazolium Trifluoromethanesulfonate Ionic Liquid |
| title_short | Temperature and Pressure Dependence of the Infrared Spectrum of 1-Ethyl-3-Methylimidazolium Trifluoromethanesulfonate Ionic Liquid |
| title_sort | temperature and pressure dependence of the infrared spectrum of 1 ethyl 3 methylimidazolium trifluoromethanesulfonate ionic liquid |
| topic | infrared spectroscopy diamond anvil cell DFT calculations ionic couple |
| url | https://www.mdpi.com/2076-3417/10/12/4404 |
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