Experimental and theoretical studies of (E)-2-(2-hydroxystyryl)-6-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1,2,4-triazin-3(2H)-one

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dc.contributor.authorCeylan, Ümit
dc.contributor.authorHacıyusufoğlu, Mehmet Emin
dc.contributor.authorSönmez, Mehmet
dc.contributor.authorYalçın, Şerife Pınar
dc.contributor.authorÖzdemir, Namık
dc.date.accessioned2020-05-01T12:14:14Z
dc.date.available2020-05-01T12:14:14Z
dc.date.issued2015
dc.departmentDÜ, Akçakoca Meslek Yüksekokulu, Gıda Teknolojisi Bölümüen_US
dc.descriptionOzdemir, Namik/0000-0003-3371-9874; ceylan, umit/0000-0003-2888-2378; ceylan, umit/0000-0002-1461-9889en_US
dc.descriptionWOS: 000352925500041en_US
dc.descriptionPubMed: 25704130en_US
dc.description.abstractCrystal structure of the title compound, C26H21N3O5, has been synthesized and characterized by Fr-IR, H-1 NMR, C-13 NMR and X-ray single crystal determination. The molecular geometry was also calculated by using Gaussian 03 software and structure was optimized by using HF and DFT/B3LYP method with the 6-31G(d) basis sets in ground state. The comparison of the theoretical and experimental geometries of the title compound indicated that the X-ray parameters agree with the theoretically obtained values. It was seen that R-2 value changes from 0.015 to 0.021 angstrom for bond length and angle. The calculated vibrational frequencies are also in good agreement with the experimental results. The H-1 and C-13 NMR chemical shifts values of (E)-2-(2-hydroxystyryl)-6-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1,2,4-triazin-3(2H)-one molecule have been calculated by the GIAO method. Besides, molecular electrostatic potential maps (MEP), Mulliken charges and Nonlinear Optical effects (NLO) analysis of the compound have been calculated by the HF and B3LYP/6-31G(d) methods. (C) 2015 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2015.01.056en_US
dc.identifier.endpage315en_US
dc.identifier.issn1386-1425
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage307en_US
dc.identifier.urihttps://doi.org/10.1016/j.saa.2015.01.056
dc.identifier.urihttps://hdl.handle.net/20.500.12684/6361
dc.identifier.volume141en_US
dc.identifier.wosWOS:000352925500041en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakPubMeden_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherPergamon-Elsevier Science Ltden_US
dc.relation.ispartofSpectrochimica Acta Part A-Molecular And Biomolecular Spectroscopyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectX-ray diffractionen_US
dc.subjectHartree-Focken_US
dc.subjectDensity functional theoryen_US
dc.subjectQuantum chemical calculationsen_US
dc.titleExperimental and theoretical studies of (E)-2-(2-hydroxystyryl)-6-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-1,2,4-triazin-3(2H)-oneen_US
dc.typeReview Articleen_US

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