Bitte benutzen Sie diese Referenz, um auf diese Ressource zu verweisen: doi:10.22028/D291-39311
Titel: Conformational design concepts for anions in ionic liquids
VerfasserIn: Philippi, Frederik
Pugh, David
Rauber, Daniel
Welton, Tom
Hunt, Patricia A.
Sprache: Englisch
Titel: Chemical Science
Bandnummer: 11
Heft: 25
Seiten: 6405-6422
Verlag/Plattform: Royal Society of Chemistry
Erscheinungsjahr: 2020
DDC-Sachgruppe: 500 Naturwissenschaften
Dokumenttyp: Journalartikel / Zeitschriftenartikel
Abstract: The identification of specific design concepts for the in silico design of ionic liquids (ILs) has been accomplished using theoretical methods. Molecular building blocks, such as interchangeable functional groups, are used to design a priori new ILs which have subsequently been experimentally investigated. The conformational design concepts are developed by separately and systematically changing the central (imide), bridging (sulfonyl) and end (trifluoromethyl) group of the bis(trifluoromethanesulfonyl) imide [N(Tf)2] anion and examining the resultant potential energy surfaces. It is shown that these design concepts can be used to tune separately the minimum energy geometry, transition state barrier height and relative stability of different conformers. The insights obtained have been used to design two novel anions for ILs, trifluoroacetyl(methylsulfonyl)imide [N(Ms)(TFA)] and acetyl(trifluoromethanesulfonyl) imide [N(Tf)(Ac)]. The computationally predicted structures show excellent agreement with experimental structures obtained from X-ray crystallography. [C4C1im][N(Tf)(Ac)] and [C4C1im] [N(Ms)(TFA)] ILs have been synthesised and ion diffusion coefficients examined using pulsed field gradient stimulated echo NMR spectroscopy. Significantly increased diffusion was observed for the more flexible [N(Tf)(Ac)] compared with the more rigid [N(Ms)(TFA)] analogue. Furthermore, a pronounced impact on the fluidity was observed. The viscosity of the IL with the rigid anion was found to be twice as high as the viscosity of the IL with the flexible anion. The design concepts presented in this work will enable researchers in academia and industry to tailor anions to provide ILs with specific desired properties.
DOI der Erstveröffentlichung: 10.1039/D0SC01379J
URL der Erstveröffentlichung: https://doi.org/10.1039/D0SC01379J
Link zu diesem Datensatz: urn:nbn:de:bsz:291--ds-393113
hdl:20.500.11880/35441
http://dx.doi.org/10.22028/D291-39311
ISSN: 2041-6539
2041-6520
Datum des Eintrags: 15-Mär-2023
Bezeichnung des in Beziehung stehenden Objekts: Electronic supplementary information
In Beziehung stehendes Objekt: https://www.rsc.org/suppdata/d0/sc/d0sc01379j/d0sc01379j1.pdf
https://www.rsc.org/suppdata/d0/sc/d0sc01379j/d0sc01379j2.zip
Fakultät: NT - Naturwissenschaftlich- Technische Fakultät
Fachrichtung: NT - Chemie
Professur: NT - Prof. Dr. Christopher Kay
Sammlung:SciDok - Der Wissenschaftsserver der Universität des Saarlandes

Dateien zu diesem Datensatz:
Datei Beschreibung GrößeFormat 
d0sc01379j.pdf2,95 MBAdobe PDFÖffnen/Anzeigen


Diese Ressource wurde unter folgender Copyright-Bestimmung veröffentlicht: Lizenz von Creative Commons Creative Commons