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EnglishWe explore the structure of two ionic liquids based on the choline cation and the monoanion of the maleic acid. We consider two isomers of the anion (H-maleate, the cis-isomer and H-fumarate, the trans-isomer) having different physical chemical properties. H-maleate assumes a closed structure and forms a strong intramolecular hydrogen bond whereas H-fumarate has an open structure. X-ray diffraction, infrared and Raman spectroscopy and molecular dynamics have been used to provide a reliable picture of the interactions which characterize the structure of the fluids. All calculations indicate that the choline cation prefers to connect mainly to the carboxylate group through OH⋯O interactions in both the compounds and orient the charged head N(CH3)3+ toward the negative portion of the anion. However, the different structure of the two anions affects the distribution of the ionic components in the fluid. The trans conformation of H-fumarate allows further interactions between anions through COOH and CO2- groups whereas intramolecular hydrogen bonding in H-maleate prevents this association. Our theoretical findings have been validated by comparing them with experimental X-ray data and infrared and Raman spectra.
| Autori: | |
| Titolo: | Choline Hydrogen Dicarboxylate Ionic Liquids by X-ray Scattering, Vibrational Spectroscopy and Molecular Dynamics: H-Fumarate and H-Maleate and Their Conformations |
| Autori: | Di Muzio, S.; Ramondo, F.; Gontrani, L.; Ferella, F.; Nardone, M.; Benassi, P. |
| Presenza coautori internazionali: | no |
| Lingua: | Inglese |
| Numero degli autori: | 6 |
| Rivista: | MOLECULES |
| Codice identificativo ISI: | WOS:000589378800001 |
| Data di pubblicazione: | 2020 |
| Volume: | 25 |
| Fascicolo: | 21 |
| Pagina iniziale: | 4990 |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.3390/molecules25214990 |
| Codice identificativo Scopus: | 2-s2.0-85094983422 |
| Parole Chiave: | ionic liquids; molecular dynamics; structure; vibrational spectroscopy; X-ray diffraction; Carboxylic Acids; Choline; Fumarates; Ionic Liquids; Maleates; Spectrum Analysis; Vibration; X-Ray Diffraction; Molecular Conformation; Molecular Dynamics Simulation |
| Abstract: | We explore the structure of two ionic liquids based on the choline cation and the monoanion of the maleic acid. We consider two isomers of the anion (H-maleate, the cis-isomer and H-fumarate, the trans-isomer) having different physical chemical properties. H-maleate assumes a closed structure and forms a strong intramolecular hydrogen bond whereas H-fumarate has an open structure. X-ray diffraction, infrared and Raman spectroscopy and molecular dynamics have been used to provide a reliable picture of the interactions which characterize the structure of the fluids. All calculations indicate that the choline cation prefers to connect mainly to the carboxylate group through OH⋯O interactions in both the compounds and orient the charged head N(CH3)3+ toward the negative portion of the anion. However, the different structure of the two anions affects the distribution of the ionic components in the fluid. The trans conformation of H-fumarate allows further interactions between anions through COOH and CO2- groups whereas intramolecular hydrogen bonding in H-maleate prevents this association. Our theoretical findings have been validated by comparing them with experimental X-ray data and infrared and Raman spectra. |
| Codice identificativo Pubmed: | 33126573 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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