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Estimation of Lattice Enthalpies of Ionic Liquids Supported by Hirshfeld Analysis

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dc.contributor.author Preiss U.
dc.contributor.author Zaitsau D.
dc.contributor.author Beichel W.
dc.contributor.author Himmel D.
dc.contributor.author Higelin A.
dc.contributor.author Merz K.
dc.contributor.author Caesar N.
dc.contributor.author Verevkin S.
dc.date.accessioned 2018-09-18T20:22:38Z
dc.date.available 2018-09-18T20:22:38Z
dc.date.issued 2015
dc.identifier.issn 1439-4235
dc.identifier.uri https://dspace.kpfu.ru/xmlui/handle/net/139244
dc.description.abstract © 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. New measurements of vaporization enthalpies for 15 1:1 ionic liquids are performed by using a quartz-crystal microbalance. Collection and analysis of 33 available crystal structures of organic salts, which comprise 13 different cations and 12 anions, is performed. Their dissociation lattice enthalpies are calculated by a combination of experimental and quantum chemical quantities and are divided into the relaxation and Coulomb components to give an insight into elusive short-range interaction enthalpies. An empirical equation is developed, based on interaction-specific Hirshfeld surfaces and solvation enthalpies, which enables the estimation of the lattice enthalpy by using only the crystal-structure data. A compound view: A combination of newly collected experimental and computational data delivers the lattice enthalpies of ionic compounds. By using Hirshfeld surfaces and COSMO solvation enthalpies (see figure), a simple equation for the estimation of lattice enthalpies that requires only lattice data can be established. This paves the way to understand short-range interactions in the solid state.
dc.relation.ispartofseries ChemPhysChem
dc.subject ionic liquids
dc.subject phase transitions
dc.subject quantum chemistry
dc.subject structure-activity relationships
dc.subject thermodynamics
dc.title Estimation of Lattice Enthalpies of Ionic Liquids Supported by Hirshfeld Analysis
dc.type Article
dc.relation.ispartofseries-issue 13
dc.relation.ispartofseries-volume 16
dc.collection Публикации сотрудников КФУ
dc.relation.startpage 2890
dc.source.id SCOPUS14394235-2015-16-13-SID84941023659


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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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