Show simple item record

dc.contributor.authorChengula, Plassidius J.
dc.contributor.authorPogrebnaya, Tatiana P.
dc.contributor.authorPogrebnoi, Alexander M.
dc.date.accessioned2020-03-06T11:15:28Z
dc.date.available2020-03-06T11:15:28Z
dc.date.issued2020-02-01
dc.identifier.urihttps://doi.org/10.1016/j.molliq.2019.112209
dc.identifier.urihttp://dspace.nm-aist.ac.tz/handle/123456789/610
dc.descriptionThis research article published by Elsevier B.V., 2020en_US
dc.description.abstractThe theoretical study of neutral ion pairs of 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM][BF4]) and 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][NTf2]) has been performed. The formation of the neutral ion pairs was considered through inter-ionic reactions involving the [EMIM]+ cation and two anions, [BF4]− and [NTf2]−. Computations were executed by the DFT/6-311++G(d,p) method with B3LYP5 and CAM-B3LYP functionals. The thermodynamic characteristics of the inter-ionic reactions have been determined theoretically for both ion pairs. The thermodynamic stability of the ion pairs was interpreted through analysis of the frontier molecular orbitals (FMOs). In addition, following experimental data available in literature for [EMIM][NTf2], the enthalpy and entropy of the reaction were obtained.en_US
dc.language.isoenen_US
dc.publisherElsevier B.V.en_US
dc.subjectIonic liquidsen_US
dc.subjectDensity functional theoryen_US
dc.subject1-Ethyl-3-methylimidazolium tetrafluoroborateen_US
dc.subject1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imideen_US
dc.subjectGeometrical structuresen_US
dc.subjectThermodynamic propertiesen_US
dc.titleIonic liquids based on 1-ethyl-3-methylimidazolium cation and anions of tetrafluoroborate and bis(trifluoromethylsulfonyl)imide: Structural and thermodynamic properties by DFT studyen_US
dc.typeArticleen_US


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record