dc.contributor.author | Suleymanoglu, N. | |
dc.contributor.author | Ustabas, R. | |
dc.contributor.author | Unver, Y. | |
dc.contributor.author | Alpaslan, Y. B. | |
dc.date.accessioned | 2020-06-21T12:19:31Z | |
dc.date.available | 2020-06-21T12:19:31Z | |
dc.date.issued | 2019 | |
dc.identifier.issn | 1070-4280 | |
dc.identifier.issn | 1608-3393 | |
dc.identifier.uri | https://doi.org/10.1134/S1070428019120200 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12712/10419 | |
dc.description | WOS: 000514403900020 | en_US |
dc.description.abstract | 5-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.iso | eng | en_US |
dc.publisher | Maik Nauka/Interperiodica/Springer | en_US |
dc.relation.isversionof | 10.1134/S1070428019120200 | en_US |
dc.rights | info:eu-repo/semantics/closedAccess | en_US |
dc.subject | pyrrolidine | en_US |
dc.subject | 1,2,4-triazole | en_US |
dc.subject | X-ray analysis | en_US |
dc.subject | FTIR and NMR spectroscopy | en_US |
dc.subject | DFT calculations | en_US |
dc.title | 5-Methyl-4-[3-(2-oxopyrrolidin-1-yl)propyl]-2,4-dihydro-3H-1,2,4-triazol-3-one: Synthesis, Characterization, and DFT Study | en_US |
dc.type | article | en_US |
dc.contributor.department | OMÜ | en_US |
dc.identifier.volume | 55 | en_US |
dc.identifier.issue | 12 | en_US |
dc.identifier.startpage | 1929 | en_US |
dc.identifier.endpage | 1935 | en_US |
dc.relation.journal | Russian Journal of Organic Chemistry | en_US |
dc.relation.publicationcategory | Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı | en_US |