Additive polarizabilities in ionic liquids
| Autor: | Othmar Steinhauser, Karina Shimizu, Philipp Marquetand, Esther Heid, Christian Schröder, José N. Canongia Lopes, Carlos E. S. Bernardes |
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| Rok vydání: | 2021 |
| Předmět: |
Chemical Physics (physics.chem-ph)
Materials science 010304 chemical physics General Physics and Astronomy Thermodynamics FOS: Physical sciences Condensed Matter - Soft Condensed Matter 010402 general chemistry 01 natural sciences 0104 chemical sciences Ion chemistry.chemical_compound chemistry Volume (thermodynamics) Polarizability Physics - Chemical Physics 0103 physical sciences Ionic liquid Physics::Atomic and Molecular Clusters Molecule Soft Condensed Matter (cond-mat.soft) Physical and Theoretical Chemistry Refractive index |
| DOI: | 10.48550/arxiv.2104.11490 |
| Popis: | An extended Designed regression analysis of experimental data on density and refractive indices of several classes of ionic liquids yielded statistically averaged atomic volumes and polarizabilities of the constituting atoms. These values can be used to predict the molecular volume and polarizability of an unknown ionic liquid as well as its mass density and refractive index. Our approach does not need information on the molecular structure of the ionic liquid, but it turned out that the discrimination of the hybridization state of the carbons improved the overall result. Our results are not only compared to experimental data but also to quantum-chemical calculations. Furthermore, fractional charges of ionic liquid ions and their relation to polarizability are discussed. |
| Databáze: | OpenAIRE |
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