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Ionic liquids based on 1-ethyl-3-methylimidazolium cation and anions of tetrafluoroborate and bis(trifluoromethylsulfonyl)imide: Structural and thermodynamic properties by DFT study

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dc.contributor.author Chengula, Plassidius J.
dc.contributor.author Pogrebnaya, Tatiana P.
dc.contributor.author Pogrebnoi, Alexander M.
dc.date.accessioned 2020-03-06T11:15:28Z
dc.date.available 2020-03-06T11:15:28Z
dc.date.issued 2020-02-01
dc.identifier.uri https://doi.org/10.1016/j.molliq.2019.112209
dc.identifier.uri http://dspace.nm-aist.ac.tz/handle/123456789/610
dc.description This research article published by Elsevier B.V., 2020 en_US
dc.description.abstract The 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.iso en en_US
dc.publisher Elsevier B.V. en_US
dc.subject Ionic liquids en_US
dc.subject Density functional theory en_US
dc.subject 1-Ethyl-3-methylimidazolium tetrafluoroborate en_US
dc.subject 1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide en_US
dc.subject Geometrical structures en_US
dc.subject Thermodynamic properties en_US
dc.title Ionic liquids based on 1-ethyl-3-methylimidazolium cation and anions of tetrafluoroborate and bis(trifluoromethylsulfonyl)imide: Structural and thermodynamic properties by DFT study en_US
dc.type Article en_US


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