Computational study of the intramolecular proton transfer reactions of 3-hydroxytropolone (2,7-dihydroxycyclohepta-2,4,6-trien-1-one) and its dimers

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dc.contributor.authorIsin, Dilara Ozbakir
dc.contributor.authorKarakus, Nihat
dc.date.accessioned2019-07-27T12:10:23Z
dc.date.accessioned2019-07-28T10:06:56Z
dc.date.available2019-07-27T12:10:23Z
dc.date.available2019-07-28T10:06:56Z
dc.date.issued2010
dc.department[Isin, Dilara Ozbakir -- Karakus, Nihat] Cumhuriyet Univ, Fac Sci & Literature, Dept Chem, TR-58140 Sivas, Turkeyen_US
dc.description.abstractThe proton transfer reaction and dimerization processes of 3-hydroxytropolone (3-OHTRN) have been investigated using density functional theory (DFT) at the B3LYP/6-31+G** level. The influence of the solvent on the proton transfer reaction of 3-OHTRN was examined using the self-consistent isodensity polarized continuum model (SCI-PCM) with different dielectric constants (epsilon = 4.9, CHCI(3); epsilon = 32.63, CH(3)OH; epsilon = 78.39, H(2)O). The intramolecular proton transfer reaction occurs more readily in the gas phase than in solution. Results also show that the stability of 3-OHTRN dimers in the gas phase is directly affected by the hydrogen bond length in the dimer structure.en_US
dc.identifier.doi10.1007/s00894-010-0674-zen_US
dc.identifier.endpage1882en_US
dc.identifier.issn1610-2940
dc.identifier.issue12en_US
dc.identifier.pmid20232098en_US
dc.identifier.scopus2-s2.0-79951771640en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage1877en_US
dc.identifier.urihttps://dx.doi.org/10.1007/s00894-010-0674-z
dc.identifier.urihttps://hdl.handle.net/20.500.12418/9739
dc.identifier.volume16en_US
dc.identifier.wosWOS:000283593000008en_US
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherSPRINGERen_US
dc.relation.ispartofJOURNAL OF MOLECULAR MODELINGen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectHydrogen bondingen_US
dc.subjectTropolone derivativeen_US
dc.subjectProton transfer reactionen_US
dc.subjectDimeren_US
dc.titleComputational study of the intramolecular proton transfer reactions of 3-hydroxytropolone (2,7-dihydroxycyclohepta-2,4,6-trien-1-one) and its dimersen_US
dc.typeArticleen_US

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