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dc.contributor.authorSuleymanoglu, N.
dc.contributor.authorUstabas, R.
dc.contributor.authorUnver, Y.
dc.contributor.authorAlpaslan, Y. B.
dc.date.accessioned2020-06-21T12:19:31Z
dc.date.available2020-06-21T12:19:31Z
dc.date.issued2019
dc.identifier.issn1070-4280
dc.identifier.issn1608-3393
dc.identifier.urihttps://doi.org/10.1134/S1070428019120200
dc.identifier.urihttps://hdl.handle.net/20.500.12712/10419
dc.descriptionWOS: 000514403900020en_US
dc.description.abstract5-Methyl-4-(3-(2-oxopyrrolidin-1-yl)propyl)-2,4-dihydro-3H-1,2,4-triazol-3-one was synthesized and characterized by X-ray, FTIR and NMR spectroscopic techniques. The molecular geometry and spectral parameters of the title compound were also computed by the DFT/B3LYP/6-311++G(d,p) method, and the theoretical data showed a good agreement with the experimental ones. The differences between the theoretical and experimental IR and NMR spectra supported the presence of inter- and intramolecular C-H center dot center dot center dot O and intermolecular N-H center dot center dot center dot O hydrogen bonds, which were revealed by X-ray analysis. Nonlinear optical (NLO) properties of the title compound were analyzed by the DFT/B3LYP/6-311++G(d,p) method by calculating the mean polarizability (alpha) and first-order hyperpolarizability values (beta) (alpha = 22.0746454x10(-24), beta = 10.1110649x10(-31) esu). As compared with the corresponding data for urea (alpha = 4.9067x10(-24), beta = 7.8782x10(-31) esu), these values suggest promising NLO properties.en_US
dc.language.isoengen_US
dc.publisherMaik Nauka/Interperiodica/Springeren_US
dc.relation.isversionof10.1134/S1070428019120200en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectpyrrolidineen_US
dc.subject1,2,4-triazoleen_US
dc.subjectX-ray analysisen_US
dc.subjectFTIR and NMR spectroscopyen_US
dc.subjectDFT calculationsen_US
dc.title5-Methyl-4-[3-(2-oxopyrrolidin-1-yl)propyl]-2,4-dihydro-3H-1,2,4-triazol-3-one: Synthesis, Characterization, and DFT Studyen_US
dc.typearticleen_US
dc.contributor.departmentOMÜen_US
dc.identifier.volume55en_US
dc.identifier.issue12en_US
dc.identifier.startpage1929en_US
dc.identifier.endpage1935en_US
dc.relation.journalRussian Journal of Organic Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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