Crystal structure, spectroscopic (FT-IR, 1H and 13C NMR) characterization and density functional theory calculations on Ethyl 2-(dichloromethyl)-4-methyl-1-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carboxylate

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dc.authoridBerber, Nurcan/0000-0002-1595-585X
dc.authoridAtalay, Yusuf/0000-0001-8578-5801
dc.authoridARSLAN, Mustafa/0000-0003-0796-4374
dc.authoridAvci, Davut/0000-0002-9011-6191
dc.authoridDege, Necmi/0000-0003-0660-4721
dc.authoridTAMER, OMER/0000-0002-2241-789X
dc.contributor.authorPekparlak, A.
dc.contributor.authorTamer, O.
dc.contributor.authorKanmazalp, S. D.
dc.contributor.authorBerber, N.
dc.contributor.authorArslan, M.
dc.contributor.authorAvci, D.
dc.contributor.authorDege, N.
dc.date.accessioned2025-01-27T20:53:57Z
dc.date.available2025-01-27T20:53:57Z
dc.date.issued2018
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractA multicomponent reaction between ethyl 3-aminocrotonate, phenyl isothiocyanates, 2,2-dichloroacetyl chloride and to give 6-thioxo-1,6-dihydropyrimidine-5-carboxylate. This one-pot, three-component condensation took place under mild conditions in THF/CH3CN at 50 degrees C. The crystal structure of the synthesized molecule was elucidated by X-ray diffraction crystallography. The FT-IR, H-1 and C-13 NMR spectra for Ethyl 2-(dichloromethyl)-4-methyl-1-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carboxylate have been experimentally recorded. The molecular geometry, vibrational frequencies and NMR chemical shifts for the title molecule have been calculated by using the B3LYP level of density functional theory method with 6-311++G(d,p) basis set. The obtained data demonstrated that DFT/B3LYP level can reproduce the experimental results. The computed vibrational frequencies provided a detailed assignment of molecular vibrations associated with each of the experimental bands observed. Additionally, nonlinear optical (NLO) properties and molecular electrostatic potential (MEP) have been evaluated by using B3LYP level in conjunction with 6-311++G(d,p) basis set. (C) 2018 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.molstruc.2018.06.059
dc.identifier.endpage770
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85049310644
dc.identifier.scopusqualityQ1
dc.identifier.startpage762
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2018.06.059
dc.identifier.urihttps://hdl.handle.net/20.500.12428/25918
dc.identifier.volume1171
dc.identifier.wosWOS:000442193700085
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectThioxo-1,6-dihydropyrimidine
dc.subjectMulticomponent reaction
dc.subjectDFT
dc.subjectIR
dc.subjectH-1 and C-13 NMR
dc.subjectNLO
dc.titleCrystal structure, spectroscopic (FT-IR, 1H and 13C NMR) characterization and density functional theory calculations on Ethyl 2-(dichloromethyl)-4-methyl-1-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carboxylate
dc.typeArticle

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