Non-additive electronic polarizabilities of ionic liquids: Charge delocalization effects
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arXiv
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| Auteurs principaux: | , , , |
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| Format: | Preprint |
| Publié: |
2024
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| _version_ | 1866914658801156096 |
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| author | Rodriguez-Fernandez, C. D. Lago, E. Lopez Schroder, C. Varela, L. M. |
| author_facet | Rodriguez-Fernandez, C. D. Lago, E. Lopez Schroder, C. Varela, L. M. |
| contents | Electronic charge delocalization on the molecular backbones of ionic liquid-forming ions substantially impacts their molecular polarizabilities. Density functional theory calculations of polarizabilities and volumes of many cations and anions are reported and applied to yield refractive indices of 1216 ionic liquids. A novel expression for the precise estimation of the molecular volumes of the ionic liquids from simulation data is also introduced, adding quadratic corrections to the usual sum of atomic volumes. Our significant findings include i) that the usual assumption of uniform, additive atomic polarizabilities is challenged when highly mobile electrons in conjugated systems are present, and ii) that cations with conjugated large carbon chains can be used together with anions for the design of ionic liquids with very high refractive indices. A novel relation for the polarizability volume is reported together with a refractive index map made up of the studied ionic liquids |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2401_16548 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Non-additive electronic polarizabilities of ionic liquids: Charge delocalization effects Rodriguez-Fernandez, C. D. Lago, E. Lopez Schroder, C. Varela, L. M. Soft Condensed Matter Optics Electronic charge delocalization on the molecular backbones of ionic liquid-forming ions substantially impacts their molecular polarizabilities. Density functional theory calculations of polarizabilities and volumes of many cations and anions are reported and applied to yield refractive indices of 1216 ionic liquids. A novel expression for the precise estimation of the molecular volumes of the ionic liquids from simulation data is also introduced, adding quadratic corrections to the usual sum of atomic volumes. Our significant findings include i) that the usual assumption of uniform, additive atomic polarizabilities is challenged when highly mobile electrons in conjugated systems are present, and ii) that cations with conjugated large carbon chains can be used together with anions for the design of ionic liquids with very high refractive indices. A novel relation for the polarizability volume is reported together with a refractive index map made up of the studied ionic liquids |
| title | Non-additive electronic polarizabilities of ionic liquids: Charge delocalization effects |
| topic | Soft Condensed Matter Optics |
| url | https://arxiv.org/abs/2401.16548 |