Bitte benutzen Sie diese Referenz, um auf diese Ressource zu verweisen:
Volltext verfügbar? / Dokumentlieferung
doi:10.22028/D291-39299
Titel: | Density Functional Theory Descriptors for Ionic Liquids and the Charge-Transfer Interpretation of the Haven Ratio |
VerfasserIn: | Philippi, Frederik Rauber, Daniel Springborg, Michael Hempelmann, Rolf |
Sprache: | Englisch |
Titel: | The Journal of Physical Chemistry : A |
Bandnummer: | 123 |
Heft: | 4 |
Seiten: | 851-861 |
Verlag/Plattform: | American Chemical Society |
Erscheinungsjahr: | 2019 |
Freie Schlagwörter: | Anions Charge transfer Ions Salts Solvents |
DDC-Sachgruppe: | 500 Naturwissenschaften |
Dokumenttyp: | Journalartikel / Zeitschriftenartikel |
Abstract: | One of the few properties common to all ionic liquids is their inherent electrical conductivity, which makes them promising candidates for advanced electrochemical applications. A central finding in this respect is that the measured conductivity is almost always lower than the one obtained from the Nernst−Einstein relation. There has been much dispute about whether correlated motion, charge transfer, or some sort of aggregation is the reason for this difference. In this work, we apply density functional theorybased descriptors to estimate the charge transfer in ionic liquids, which allow predictions for a large number of systems with minimal effort. The theoretical charge transfer was obtained from vertical ionization potentials and electron affinities at the RB3LYP/6-311+G(2d,p)//RB3LYP/6-31+G(d,p) level of theory. To be able to compare and classify the values obtained with this approach, another measure for charge transfer, available directly from the Nernst−Einstein relation, is introduced. The two quantities show significant correlation for some subsets of ionic liquids for which a sufficient amount of information is available. Additionally, the purely theoretical charge-transfer values allow for identifying interesting systems that should be the subject of further investigation. |
DOI der Erstveröffentlichung: | 10.1021/acs.jpca.8b10827 |
URL der Erstveröffentlichung: | https://doi.org/10.1021/acs.jpca.8b10827 |
Link zu diesem Datensatz: | urn:nbn:de:bsz:291--ds-392993 hdl:20.500.11880/35432 http://dx.doi.org/10.22028/D291-39299 |
ISSN: | 1520-5215 |
Datum des Eintrags: | 15-Mär-2023 |
Bezeichnung des in Beziehung stehenden Objekts: | Supporting Information |
In Beziehung stehendes Objekt: | https://pubs.acs.org/doi/suppl/10.1021/acs.jpca.8b10827/suppl_file/jp8b10827_si_001.pdf https://pubs.acs.org/doi/suppl/10.1021/acs.jpca.8b10827/suppl_file/jp8b10827_si_002.zip https://pubs.acs.org/doi/suppl/10.1021/acs.jpca.8b10827/suppl_file/jp8b10827_si_003.zip |
Fakultät: | NT - Naturwissenschaftlich- Technische Fakultät |
Fachrichtung: | NT - Chemie |
Professur: | NT - Prof. Dr. Kaspar Hegetschweiler NT - Prof. Dr. Christopher Kay NT - Prof. Dr. Michael Springborg |
Sammlung: | SciDok - Der Wissenschaftsserver der Universität des Saarlandes |
Dateien zu diesem Datensatz:
Es gibt keine Dateien zu dieser Ressource.
Alle Ressourcen in diesem Repository sind urheberrechtlich geschützt.