dc.contributor.author | Tezer, Nurten | |
dc.date.accessioned | 2019-07-27T12:10:23Z | |
dc.date.accessioned | 2019-07-28T10:15:45Z | |
dc.date.available | 2019-07-27T12:10:23Z | |
dc.date.available | 2019-07-28T10:15:45Z | |
dc.date.issued | 2008 | |
dc.identifier.issn | 1610-2940 | |
dc.identifier.uri | https://dx.doi.org/10.1007/s00894-007-0240-5 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12418/10464 | |
dc.description | WOS: 000251371900002 | en_US |
dc.description | PubMed ID: 17955271 | en_US |
dc.description.abstract | The protomeric tautomerizm and conformation of the 2-methyl-4-pyridin-2'-yl-1,5-benzodiazepine molecule were investigated, and its three neutral tautomers (B-1, B-2, B-3) and their rotamers (C-1, C-2, C-3) were considered. Full geometry optimizations were carried out at the HF/6-31G* and B3LYP/6-31G* levels in gas phase and in water. The tautomerization processes in water (epsilon = 78.54) were studied by using self-consistent reaction field theory. The calculation showed that the boat conformation is dominant for the seven-membered diazepine ring in all of the structures, even with different double bond positions. The calculated relative free energies (Delta G) showed that the tautomer C-1 was the most stable structure, and its conformer B-1 was the second most stable in the gas phase and in water. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | SPRINGER | en_US |
dc.relation.isversionof | 10.1007/s00894-007-0240-5 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | ab initio | en_US |
dc.subject | 1,5-benzodiazepine | en_US |
dc.subject | tautomerizm | en_US |
dc.title | Conformation and tautomerizm of the 2-methyl-4-pyridin-2'-yl-1,5-benzodiazepine molecule. An ab initio study | en_US |
dc.type | article | en_US |
dc.relation.journal | JOURNAL OF MOLECULAR MODELING | en_US |
dc.contributor.department | Cumhuriyet Univ, Fac Arts & Sci, Dept Chem, TR-58140 Sivas, Turkey | en_US |
dc.identifier.volume | 14 | en_US |
dc.identifier.issue | 1 | en_US |
dc.identifier.endpage | 20 | en_US |
dc.identifier.startpage | 11 | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |