dc.contributor.author | Yekeler, H | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T10:25:25Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T10:25:25Z | |
dc.date.issued | 2000 | |
dc.identifier.issn | 0920-654X | |
dc.identifier.uri | https://dx.doi.org/10.1023/A:1008132202838 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/11697 | |
dc.description | WOS: 000085573200003 | en_US |
dc.description | PubMed ID: 10756479 | en_US |
dc.description.abstract | Ab initio geometry optimizations were carried out at the HF/3-21G and HF/6-31+G** levels for the six tautomeric forms of 2-thiouracil (2TU, 2TU1, 2TU2, 2TU3, 2TU4, 2TU5) in the gas phase and in solution. To obtain a more definitive estimate of the relative stabilities for 2-thiouracil tautomers in the gas phase, single-point MP2/6-31+G** calculations were performed on the HF/6-31+G** optimized geometries. The tautomeric equilibria in 1,4-dioxane (epsilon = 2.21), acetonitrile (epsilon = 38), and in water (epsilon = 78.54) were studied using the self-consistent reaction field (SCRF) theory. The calculated relative free energies indicated that 2TU is the energetically preferred tautomer in the gas phase and in solution. The stability order of 2-thiouracil tautomers depends on the level of theory and the dielectric constant of the solvent. The obtained results are compared with the available experimental data. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | KLUWER ACADEMIC PUBL | en_US |
dc.relation.isversionof | 10.1023/A:1008132202838 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | molecular orbital | en_US |
dc.subject | solvent effect | en_US |
dc.subject | tautomeric equilibrium | en_US |
dc.subject | 2-thiouracil | en_US |
dc.title | Ab initio study on tautomerism of 2-thiouracil in the gas phase and in solution | en_US |
dc.type | article | en_US |
dc.relation.journal | JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | en_US |
dc.contributor.department | Cumhuriyet Univ, Dept Chem, Fac Sci & Arts, TR-58140 Sivas, Turkey | en_US |
dc.identifier.volume | 14 | en_US |
dc.identifier.issue | 3 | en_US |
dc.identifier.endpage | 250 | en_US |
dc.identifier.startpage | 243 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |