Structural, spectroscopic, and theoretical investigations of (E)-methyl-3-(3,5-di-tert-butyl-2-hydroxybenzylideneamino)-4-methylbenzoate

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dc.contributor.authorBingol Alpaslan, Yelda
dc.contributor.authorGokce, Halil
dc.contributor.authorMacit, Mustafa
dc.contributor.authorKaya, Serdal
dc.contributor.authorAlpaslan, Gokhan
dc.date.accessioned2024-02-23T12:11:10Z
dc.date.available2024-02-23T12:11:10Z
dc.date.issued2021
dc.departmentNEÜen_US
dc.description.abstractA novel Schiff base ((E)-methyl-3-(3,5-di-tert-butyl-2-hydroxybenzylideneamino)-4-methylbenzoate (MDM), C24H31NO3) at phenol-imine form with the O-HMIDLINE HORIZONTAL ELLIPSISN intra-molecular hydrogen bond was synthesized. Its structural and spectroscopic characterizations were performed by using experimental (single crystal X-ray diffraction, Fourier transform infrared [FT-IR], NMR chemical shift, and UV-vis spectroscopies) and theoretical (DFT/B3LYP/6-311+G[2d,p] computational level) methods. X-ray diffraction investigation shows that the MDM crystallized in phenol-imine form with O-HMIDLINE HORIZONTAL ELLIPSISN intra-molecular hydrogen bond. Detailed investigations of the presence and nature of the inter-molecular contacts within solid state crystal packing form of MDM were examined by Hirshfeld surface analysis. The intra-molecular electronic transitions in the compound were investigated and determined by UV-vis electronic absorption wavelengths and FMOs analyses. The structural, vibrational, and NMR chemical shift analyses of azomethine (-CH(sic)N-) and phenolic hydroxyl (-OH) groups in MDM supported its phenol-imine structural formation.en_US
dc.identifier.doi10.1002/jccs.202000285
dc.identifier.endpage1001en_US
dc.identifier.issn0009-4536
dc.identifier.issn2192-6549
dc.identifier.issue6en_US
dc.identifier.scopus2-s2.0-85099753569en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.startpage989en_US
dc.identifier.urihttps://doi.org/10.1002/jccs.202000285
dc.identifier.urihttps://hdl.handle.net/20.500.12452/10575
dc.identifier.volume68en_US
dc.identifier.wosWOS:000610457700001en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherWiley-V C H Verlag Gmbhen_US
dc.relation.ispartofJournal Of The Chinese Chemical Societyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectElectronic Propertiesen_US
dc.subjectHirshfeld Surface Analysisen_US
dc.subjectMolecular Modelingen_US
dc.subjectSpectroscopyen_US
dc.titleStructural, spectroscopic, and theoretical investigations of (E)-methyl-3-(3,5-di-tert-butyl-2-hydroxybenzylideneamino)-4-methylbenzoateen_US
dc.typeArticleen_US

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