Matches in SemOpenAlex for { <https://semopenalex.org/work/W4289443973> ?p ?o ?g. }
- W4289443973 endingPage "119996" @default.
- W4289443973 startingPage "119996" @default.
- W4289443973 abstract "The development of advanced ionic-liquid-based applications requires accurate thermochemical data for both ionic liquids and their constituent ions. Herein, the formation enthalpies of alkylimidazolium cations ([CnMIm+], n = 2, 4, 6, 8, 10) and various anions (trifluoromethanesulfonate ([TfO−]), ethyl sulfate ([ES−]), dicyanamide ([DCA−]), and bis(trifluoromethane)sulfonylimide ([NTf2−])) in the ideal gas state were obtained by quantum chemical calculations using density functional theory (DFT: B3LYP, B98, M06, M06-2X) and composite (G4) thermochemical models in the framework of the isodesmic reaction approach. The enthalpies of heterolytic dissociation of neutral ion pairs (NIPs) for the [CnMIm+][X−] series (n = 2, 4, 6, 8, 10; X− = [TfO−], [ES−], [NTf2−], [DCA−], [BF4−], [PF6−], [Cl−], [Br−], [I−]) were derived using the obtained data and literature formation enthalpies (ΔfH°) of NIPs. Analysis of the thermochemical property trends revealed that the formation enthalpies of [CnMIm+] decrease linearly as the alkyl chain length increases. In addition, the use of the isodesmic reaction approach improved the reliability of the computed data. Furthermore, owing to its internal self-consistency, the G4 method was found to be the most appropriate for describing the thermodynamic quantities of the cations and anions of ionic liquids." @default.
- W4289443973 created "2022-08-02" @default.
- W4289443973 creator A5019688313 @default.
- W4289443973 creator A5046978782 @default.
- W4289443973 creator A5064564762 @default.
- W4289443973 creator A5083484513 @default.
- W4289443973 date "2022-10-01" @default.
- W4289443973 modified "2023-09-25" @default.
- W4289443973 title "Quantum chemical calculations of formation enthalpies of cations and anions of ionic liquids" @default.
- W4289443973 cites W1964251812 @default.
- W4289443973 cites W1965354561 @default.
- W4289443973 cites W1966435513 @default.
- W4289443973 cites W1971816097 @default.
- W4289443973 cites W1981745234 @default.
- W4289443973 cites W1989076399 @default.
- W4289443973 cites W1993077801 @default.
- W4289443973 cites W1994372519 @default.
- W4289443973 cites W2004333877 @default.
- W4289443973 cites W2015757166 @default.
- W4289443973 cites W2032152655 @default.
- W4289443973 cites W2040195084 @default.
- W4289443973 cites W2053545080 @default.
- W4289443973 cites W2055824024 @default.
- W4289443973 cites W2056972503 @default.
- W4289443973 cites W2059396991 @default.
- W4289443973 cites W2061652123 @default.
- W4289443973 cites W2061805815 @default.
- W4289443973 cites W2064089333 @default.
- W4289443973 cites W2064517349 @default.
- W4289443973 cites W2069006374 @default.
- W4289443973 cites W2073155951 @default.
- W4289443973 cites W2075711588 @default.
- W4289443973 cites W2084032220 @default.
- W4289443973 cites W2098168040 @default.
- W4289443973 cites W2100906202 @default.
- W4289443973 cites W2122250145 @default.
- W4289443973 cites W2140707834 @default.
- W4289443973 cites W2155300299 @default.
- W4289443973 cites W2165747591 @default.
- W4289443973 cites W2287652268 @default.
- W4289443973 cites W2319729550 @default.
- W4289443973 cites W2323502502 @default.
- W4289443973 cites W2323823316 @default.
- W4289443973 cites W2328022101 @default.
- W4289443973 cites W2329860397 @default.
- W4289443973 cites W2516397944 @default.
- W4289443973 cites W2629665028 @default.
- W4289443973 cites W2738576028 @default.
- W4289443973 cites W2791152394 @default.
- W4289443973 cites W2804033416 @default.
- W4289443973 cites W2809976067 @default.
- W4289443973 cites W2898558042 @default.
- W4289443973 cites W2917086686 @default.
- W4289443973 cites W2935772610 @default.
- W4289443973 cites W2945276119 @default.
- W4289443973 cites W2973570884 @default.
- W4289443973 cites W2990645363 @default.
- W4289443973 cites W3016673001 @default.
- W4289443973 cites W3021489410 @default.
- W4289443973 cites W3046961823 @default.
- W4289443973 cites W3217215325 @default.
- W4289443973 cites W4248585382 @default.
- W4289443973 doi "https://doi.org/10.1016/j.molliq.2022.119996" @default.
- W4289443973 hasPublicationYear "2022" @default.
- W4289443973 type Work @default.
- W4289443973 citedByCount "2" @default.
- W4289443973 countsByYear W42894439732023 @default.
- W4289443973 crossrefType "journal-article" @default.
- W4289443973 hasAuthorship W4289443973A5019688313 @default.
- W4289443973 hasAuthorship W4289443973A5046978782 @default.
- W4289443973 hasAuthorship W4289443973A5064564762 @default.
- W4289443973 hasAuthorship W4289443973A5083484513 @default.
- W4289443973 hasConcept C102931765 @default.
- W4289443973 hasConcept C121332964 @default.
- W4289443973 hasConcept C144557053 @default.
- W4289443973 hasConcept C145148216 @default.
- W4289443973 hasConcept C147368240 @default.
- W4289443973 hasConcept C147597530 @default.
- W4289443973 hasConcept C147789679 @default.
- W4289443973 hasConcept C152365726 @default.
- W4289443973 hasConcept C154881586 @default.
- W4289443973 hasConcept C161790260 @default.
- W4289443973 hasConcept C178790620 @default.
- W4289443973 hasConcept C179104552 @default.
- W4289443973 hasConcept C185592680 @default.
- W4289443973 hasConcept C2182769 @default.
- W4289443973 hasConcept C22994065 @default.
- W4289443973 hasConcept C2776693317 @default.
- W4289443973 hasConcept C29563950 @default.
- W4289443973 hasConcept C2991951333 @default.
- W4289443973 hasConcept C32909587 @default.
- W4289443973 hasConcept C44578547 @default.
- W4289443973 hasConcept C97355855 @default.
- W4289443973 hasConceptScore W4289443973C102931765 @default.
- W4289443973 hasConceptScore W4289443973C121332964 @default.
- W4289443973 hasConceptScore W4289443973C144557053 @default.
- W4289443973 hasConceptScore W4289443973C145148216 @default.
- W4289443973 hasConceptScore W4289443973C147368240 @default.