Synthesis, molecular structure and spectroscopic characterization of (E)-1-((2-hydroxynaphthalen-1-y1) methyleneamino)-5-(4-methoxybenzoy1)-4-(4-methoxyphenyl) pyrimidine-2(1H)-one with experimental techniques and theoretical calculations

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dc.contributor.authorCeylan, Ümit
dc.contributor.authorHacıyusufoğlu, Mehmet Emin
dc.contributor.authorYalçın, Şerife Pınar
dc.contributor.authorSönmez, Mehmet
dc.contributor.authorAygün, Muhittin
dc.date.accessioned2020-04-30T23:32:30Z
dc.date.available2020-04-30T23:32:30Z
dc.date.issued2016
dc.departmentDÜ, Akçakoca Meslek Yüksekokulu, Gıda Teknolojisi Bölümüen_US
dc.descriptionAygun, Muhittin/0000-0001-9670-9062; Aygun, Muhittin/0000-0001-9670-9062; ceylan, umit/0000-0002-1461-9889en_US
dc.descriptionWOS: 000378100700026en_US
dc.description.abstractA new Schiff base compound, (E)-1((2-hydroxynaphthalen-l-y1) methyleneamino)-5-(4-methoxybenzoy1)-4-(4-methoxyphenyl) pyrimidine-2(1H)-one, formula sum is given by C30H23N3O5, was synthesized and characterized by experimentally and theoretically. Optimized molecular structure was obtained using X-ray diffraction in the ground state. FT-IR, NMR and UV-Vis frequencies have been measured and compared with theoretically obtained data by using by DET/B3LYP method with 6-31G(d) and 6-311++G(d,p) basis set In addition, molecular electrostatic potential (MEP), dipole moments, NBO analysis, atomic charges, HOMO-LUMO and molecular electrostatic potential were computed. The calculated results show that the optimized geometry can well reproduce the crystal structure parameters, and the theoretical vibrational frequencies, H-1 and C-13 NMR chemical shifts show good agreement with experimental values. (C) 2016 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.molstruc.2016.01.011en_US
dc.identifier.endpage219en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage209en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2016.01.011
dc.identifier.urihttps://hdl.handle.net/20.500.12684/4736
dc.identifier.volume1109en_US
dc.identifier.wosWOS:000378100700026en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Science Bven_US
dc.relation.ispartofJournal Of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSchiff baseen_US
dc.subjectX-ray diffractionen_US
dc.subjectDensity functional theoryen_US
dc.subjectQuantum chemical calculationsen_US
dc.subjectPyrimidineen_US
dc.titleSynthesis, molecular structure and spectroscopic characterization of (E)-1-((2-hydroxynaphthalen-1-y1) methyleneamino)-5-(4-methoxybenzoy1)-4-(4-methoxyphenyl) pyrimidine-2(1H)-one with experimental techniques and theoretical calculationsen_US
dc.typeArticleen_US

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