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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

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