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dc.contributor.authorKarabulut, Sedat
dc.contributor.authorLeszczynski, Jerzy
dc.date.accessioned2019-10-17T07:23:10Z
dc.date.available2019-10-17T07:23:10Z
dc.date.issued2014en_US
dc.identifier.issn0924-2031
dc.identifier.issn1873-3697
dc.identifier.urihttps://doi.org/10.1016/j.vibspec.2014.06.006
dc.identifier.urihttps://hdl.handle.net/20.500.12462/7620
dc.descriptionKarabulut, Sedat (Balıkesir author)en_US
dc.description.abstractA quantitative analysis method, combined experimental computational approach (CECA), has been developed and applied for the detection of tautomer ratios of ethyl acetoacetate (eaa) in three organic solvents (acetonitrile, methanol, and chloroform). In order to obtain the relative concentrations of tautomers of eaa, IR intensities of both tautomers have been calculated at three different calculation levels (B3LYP/6-311++G(2d,2p), MP2/cc-pVDZ, and MP2/cc-pVTZ), augmented by the data obtained using basis set extrapolation technique. Experimental absorption bands were recorded at specific wavenumbers with FT-IR spectrophotometer and combined with calculated IR intensities in Lambert Beer equation. Though the pure computational approach does not provide accurate values of the tautomers' ratio, yet the results obtained using the CECA method are very close to the experimental data.en_US
dc.language.isoengen_US
dc.publisherElsevier Science Bven_US
dc.relation.isversionof10.1016/j.vibspec.2014.06.006en_US
dc.rightsinfo:eu-repo/semantics/embargoedAccessen_US
dc.subjectEthyl Acetoacetateen_US
dc.subjectDften_US
dc.subjectMp2en_US
dc.subjectFt-ıren_US
dc.titleCombining ab initio calculations and Fourier-transform infrared (FT-IR) spectroscopy for quantitative analysis of multicomponent systems in solution: Tautomer proportions of ethyl acetoacetateen_US
dc.typearticleen_US
dc.relation.journalVibrational Spectroscopyen_US
dc.contributor.departmentFen Bilimleri Enstitüsüen_US
dc.contributor.authorID0000-0002-3311-2768en_US
dc.identifier.volume74en_US
dc.identifier.startpage1en_US
dc.identifier.endpage5en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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