Detection of relative dimer and rotamer concentrations of diacetamide in different solvents by FT-IR spectroscopy and DFT calculations

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dc.authorid0000-0002-3311-2768en_US
dc.contributor.authorKarabulut, Sedat
dc.contributor.authorNamlı, Hilmi
dc.contributor.authorMella, Massimo
dc.date.accessioned2019-10-16T11:28:50Z
dc.date.available2019-10-16T11:28:50Z
dc.date.issued2011en_US
dc.departmentFakülteler, Fen-Edebiyat Fakültesi, Kimya Bölümüen_US
dc.descriptionNamlı, Hilmi (Balıkesir Author)en_US
dc.description.abstractThe relative rotamer, dimer and tautomer concentrations of diacetamide have been studied by means of infrared spectroscopy, with the recorded spectra being analyzed employing results from density functional theory calculations. It is observed that the cis-trans monomeric form of diacetamide (1) is found to be the most stable isomer in all studied solvents, with trans-trans diacetamide (2) being found to be 20% of total diacetamide in methanol. While the dimer form of diacetamide (3) is present only in carbon-tetrachloride (about 34% of the total), its tautomeric forms (4, 5) are not favorable in any of the studied solvents.en_US
dc.identifier.doi10.1016/j.vibspec.2011.08.008
dc.identifier.endpage299en_US
dc.identifier.issn0924-2031
dc.identifier.issn1873-3697
dc.identifier.issue2en_US
dc.identifier.scopus2-s2.0-80054727858
dc.identifier.scopusqualityQ2
dc.identifier.startpage294en_US
dc.identifier.urihttps://doi.org/10.1016/j.vibspec.2011.08.008
dc.identifier.urihttps://hdl.handle.net/20.500.12462/7099
dc.identifier.volume57en_US
dc.identifier.wosWOS:000296940700018
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoenen_US
dc.publisherElsevier Science Bven_US
dc.relation.ispartofVibrational Spectroscopyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectDiacetamideen_US
dc.subjectDimerizationen_US
dc.subjectRotamerizationen_US
dc.subjectFT-IRen_US
dc.subjectDFTen_US
dc.subjectRelative Equilibrium Concentrationsen_US
dc.titleDetection of relative dimer and rotamer concentrations of diacetamide in different solvents by FT-IR spectroscopy and DFT calculationsen_US
dc.typeArticleen_US

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