dc.contributor.author | Isin, Dilara Ozbakir | |
dc.contributor.author | Karakus, Nihat | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T10:06:56Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T10:06:56Z | |
dc.date.issued | 2010 | |
dc.identifier.issn | 1610-2940 | |
dc.identifier.uri | https://dx.doi.org/10.1007/s00894-010-0674-z | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/9739 | |
dc.description | WOS: 000283593000008 | en_US |
dc.description | PubMed ID: 20232098 | en_US |
dc.description.abstract | The 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.language.iso | eng | en_US |
dc.publisher | SPRINGER | en_US |
dc.relation.isversionof | 10.1007/s00894-010-0674-z | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | Hydrogen bonding | en_US |
dc.subject | Tropolone derivative | en_US |
dc.subject | Proton transfer reaction | en_US |
dc.subject | Dimer | en_US |
dc.title | Computational study of the intramolecular proton transfer reactions of 3-hydroxytropolone (2,7-dihydroxycyclohepta-2,4,6-trien-1-one) and its dimers | en_US |
dc.type | article | en_US |
dc.relation.journal | JOURNAL OF MOLECULAR MODELING | en_US |
dc.contributor.department | [Isin, Dilara Ozbakir -- Karakus, Nihat] Cumhuriyet Univ, Fac Sci & Literature, Dept Chem, TR-58140 Sivas, Turkey | en_US |
dc.identifier.volume | 16 | en_US |
dc.identifier.issue | 12 | en_US |
dc.identifier.endpage | 1882 | en_US |
dc.identifier.startpage | 1877 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |