Computational investigation of the substituent effect on the intramolecular proton transfer reaction of 3-hydroxytropolone

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dc.contributor.authorGül, Vedat
dc.contributor.authorIşin, Dilara Ozbakir
dc.date.accessioned2024-10-26T17:51:46Z
dc.date.available2024-10-26T17:51:46Z
dc.date.issued2014
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThe effects of substituent type and position on the proton transfer reaction of 3-hydroxytropolone (3-OHTRN) have been investigated theoretically by using density functional theory at the level of B3LYP/ 6-31+G?? method. The influence of solvent on the proton transfer reactions of substituted 3-OHTRN has been examined using the self-consistent isodensity polarized continuum model (SCI-PCM) in water. As a result, while the proton transfer reaction is kinetically the easiest by substitution on position 3 of -NH2 group in the gas phase, it is kinetically the easiest by substitution on position 5 of the same group in water. In addition, these reactions are either kinetically or thermodynamically easier in the gas phase than that in water, except the reaction of structure with -NH2 group at position 6.
dc.identifier.doi10.14102/j.cnki.0254-5861.2010-1628
dc.identifier.endpage1767
dc.identifier.issn0254-5861
dc.identifier.issue12
dc.identifier.scopus2-s2.0-84918578565
dc.identifier.scopusqualityQ3
dc.identifier.startpage1757
dc.identifier.urihttps://doi.org/10.14102/j.cnki.0254-5861.2010-1628
dc.identifier.urihttps://hdl.handle.net/20.500.12418/26444
dc.identifier.volume33
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherFujian Institute of Research of the Structure of Matter
dc.relation.ispartofJiegou Huaxue
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subject3-hydroxytropolone; Density functional theory; The proton transfer reaction; Tropolone derivative
dc.titleComputational investigation of the substituent effect on the intramolecular proton transfer reaction of 3-hydroxytropolone
dc.typeArticle

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