Novel olefinic-centered macroacyclic compounds involving tetrasubstituted 4-hydroxybenzoic acid fragments: Synthesis, structural characterization and comparison of experimental and computational results

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dc.authoridTAHTACI, HAKAN/0000-0002-1557-6315
dc.contributor.authorEr, Mustafa
dc.contributor.authorDegirmencioglu, Ismail
dc.contributor.authorTahtaci, Hakan
dc.date.accessioned2024-09-29T16:00:39Z
dc.date.available2024-09-29T16:00:39Z
dc.date.issued2015
dc.departmentKarabük Üniversitesien_US
dc.description.abstractDialkyl 4,4'-(2-(1,3-bis(4-(alkoxycarbonyl)phenoxy)propan-2-ylidene)propane-1,3-diyl)bis (oxy)dibenzoate 6a,b were synthesized through the reaction of ethene-1,1,2,2,-tetra-yl-tetra methylene tetra bromide 1 with methyl 4-hydroxy benzoate or ethyl 4-hydroxy benzoate 2a,b. In addition, compounds 6a,b were obtained by using the esterification reaction from the reaction compound 5 with methyl and ethyl alcohol in high yields. Compound 4 was synthesized from the reaction of ethene-1,1,2,2,-tetra-yl-tetra methylene tetra bromide 1 with 4-hydroxy benzonitrile 3. The structures of the novel synthesized compounds were confirmed by IR, H-1 NMR, C-13 NMR, COSY, elemental analysis, and mass spectral data. Compound 6b, C42H44O12, was also characterized with additional analysis such as UV-vis, and X-ray spectral techniques. The electronic structure of compound 6b was studied by DFT level 6-31G*(d,p) using X-ray crystallographic data. The results obtained from this study are consistent with the X-ray data. In order to understand the electronic transitions of the compound 6b, time dependent density functional theory (TD-DFT) calculations were carried out. TD-DFT studies showed that the low-energy excitations are consistent with the experimental results. (C) 2014 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2014.12.030
dc.identifier.endpage74en_US
dc.identifier.issn1386-1425
dc.identifier.issn1873-3557
dc.identifier.pmid25554954en_US
dc.identifier.scopus2-s2.0-84937120781en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage68en_US
dc.identifier.urihttps://doi.org/10.1016/j.saa.2014.12.030
dc.identifier.urihttps://hdl.handle.net/20.500.14619/5271
dc.identifier.volume139en_US
dc.identifier.wosWOS:000350076700011en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_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.subjectp-Hydroxybenzoic acid estersen_US
dc.subjectParabensen_US
dc.subjectDFTen_US
dc.subjectUV-visen_US
dc.subjectCrystal structureen_US
dc.titleNovel olefinic-centered macroacyclic compounds involving tetrasubstituted 4-hydroxybenzoic acid fragments: Synthesis, structural characterization and comparison of experimental and computational resultsen_US
dc.typeArticleen_US

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