Электронный архив

Group additive approach for heterocyclic aromatic solutes in [BMIM][BF<inf>4</inf>]

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dc.contributor.author Khachatrian A.A.
dc.contributor.author Yakhvarov D.G.
dc.contributor.author Sinyashin O.G.
dc.contributor.author Rakipov I.T.
dc.contributor.author Mukhametzyanov T.A.
dc.contributor.author Solomonov B.N.
dc.date.accessioned 2022-02-09T20:32:59Z
dc.date.available 2022-02-09T20:32:59Z
dc.date.issued 2021
dc.identifier.issn 0167-7322
dc.identifier.uri https://dspace.kpfu.ru/xmlui/handle/net/168932
dc.description.abstract This work continues the development of the additive scheme for the calculation of solvation enthalpies of aromatic compounds in 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF4]). In this study, heterocyclic aromatic compound were selected as solutes. The solution enthalpies of 14 heterocyclic aromatic compounds in [BMIM][BF4] were measured at 298.15 K. Based on the experimental and literature data, the solvation enthalpies of heterocyclic aromatic compounds in [BMIM][BF4] were calculated. The contributions of the exchange of CH–group with –N=, >NH, >NCH3, –S–, and carbonyl >C=O substituent groups into the solvation enthalpies in [BMIM][BF4] were calculated. These values were compared with analogous contributions in benzene. Solvation enthalpies of heterocyclic aromatic compounds in [BMIM][BF4] calculated by the additive scheme were compared with experimental values, revealing a good agreement between calculated and experimental data. This fact indicates that group additive scheme for prediction of the solvation enthalpies can be successfully applied to heterocyclic aromatic compounds in ionic liquids.
dc.relation.ispartofseries Journal of Molecular Liquids
dc.subject Enthalpy of solution
dc.subject Enthalpy of solvation
dc.subject Group contributions
dc.subject Heterocyclic compound
dc.subject Ionic liquid
dc.title Group additive approach for heterocyclic aromatic solutes in [BMIM][BF<inf>4</inf>]
dc.type Article
dc.relation.ispartofseries-volume 321
dc.collection Публикации сотрудников КФУ
dc.source.id SCOPUS01677322-2021-321-SID85096161192


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  • Публикации сотрудников КФУ Scopus [24551]
    Коллекция содержит публикации сотрудников Казанского федерального (до 2010 года Казанского государственного) университета, проиндексированные в БД Scopus, начиная с 1970г.

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