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dc.creatorMilovanović, Milan R.
dc.creatorDherbassy, Quentin
dc.creatorWencel‐Delord, Joanna
dc.creatorColobert, Françoise
dc.creatorZarić, Snežana D.
dc.creatorĐukić, Jean-Pierre
dc.date.accessioned2021-03-22T10:41:09Z
dc.date.available2021-07-03
dc.date.issued2020
dc.identifier.issn1439-7641
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/4339
dc.description.abstractTo figure out the possible role of 1,1,1,3,3,3-hexafluoropropan-2-ol (HFIP) as well as to provide reference thermochemical data in solution, the formation of Lewis acid-base complexes between HFIP (Lewis acid) and a series of 8 different Lewis bases (3 sulfoxides, 3 Nsp2 pyridine derivatives, 1 aromatic amine, 1 cyclic aliphatic ether) was examined by isothermal titration calorimetry (ITC) experiments and static density functional theory augmented with Dispersion (DFT−D) calculations. Measured ITC association enthalpy values (ΔHa) lie between −9.3 and −14 kcal mol−1. Computations including a PCM implicit solvation model produced similar exothermicity of association of all studied systems compared to the ITC data with ΔHa values ranging from −8.5 to −12.7 kcal mol−1. An additional set of calculations combining implicit and explicit solvation by chlorobenzene of the reactants, pointed out the relatively low interference of the solvent with the HFIP-base complexation: its main effect is to slightly enhance the Gibbs energy of the HFIP-Lewis base association. It is speculated that the interactions of bulk HFIP with Lewis bases therefore may significantly intervene in catalytic processes not only via the dynamic microstructuring of the medium but also more explicitly by affecting bonds’ polarization at the Lewis bases.
dc.languageen
dc.publisherWiley
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172065/RS//
dc.relationANR-DFG project COCOORDCHEM.
dc.relationCampus France and the Fund for young talents – Dositeja.
dc.rightsembargoedAccess
dc.sourceChemPhysChem
dc.subjectdensity functional theory
dc.subjecthexafluoroisopropanol
dc.subjectisothemal titration calorimetry
dc.subjectLewis adducts
dc.subjectsolvation
dc.titleThe Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study
dc.typearticleen
dc.rights.licenseBY-NC
dcterms.abstractЦолоберт, Франçоисе; Зарић, Снежана Д.; Миловановић, Милан Р.; Дхербассy, Qуентин; Ђукић, Јеан-Пиерре; Wенцел‐Делорд, Јоанна;
dc.citation.volume21
dc.citation.issue18
dc.citation.spage2136
dc.citation.epage2142
dc.identifier.wos000559834100001
dc.identifier.doi10.1002/cphc.202000560
dc.description.otherThis is the peer-reviewed version of the following article: Milovanović, M. R.; Dherbassy, Q.; Wencel‐Delord, J.; Colobert, F.; Zarić, S. D.; Djukic, J.-P. The Affinity of Some Lewis Bases for Hexafluoroisopropanol as a Reference Lewis Acid: An ITC/DFT Study. ChemPhysChem 2020, 21 (18), 2136–2142. [https://doi.org/10.1002/cphc.202000560].
dc.type.versionacceptedVersion
dc.identifier.scopus2-s2.0-85089504324


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