dc.contributor.author | Gul, Vedat | |
dc.contributor.author | Isin, Dilara Ozbakir | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T09:57:43Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T09:57:43Z | |
dc.date.issued | 2014 | |
dc.identifier.issn | 0254-5861 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/8361 | |
dc.description | WOS: 000347768900004 | en_US |
dc.description.abstract | The 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. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | CHINESE JOURNAL STRUCTURAL CHEMISTRY | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | tropolone derivative | en_US |
dc.subject | 3-hydroxytropolone | en_US |
dc.subject | the proton transfer reaction | en_US |
dc.subject | density functional theory | en_US |
dc.title | Computational Investigation of the Substituent Effect on the Intramolecular Proton Transfer Reaction of 3-Hydroxytropolone | en_US |
dc.type | article | en_US |
dc.relation.journal | CHINESE JOURNAL OF STRUCTURAL CHEMISTRY | en_US |
dc.contributor.department | [Gul, Vedat -- Isin, Dilara Ozbakir] Cumhuriyet Univ, Fac Sci, Dept Chem, TR-58140 Sivas, Turkey | en_US |
dc.identifier.volume | 33 | en_US |
dc.identifier.issue | 12 | en_US |
dc.identifier.endpage | 1767 | en_US |
dc.identifier.startpage | 1757 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |