Synthesis, spectroscopic characterizations and quantum chemical computational studies of (Z)-4-[(E)-p-tolyldiazenyl]-6-[(2-hydroxyphenylamino)methylene]-2-methoxycyclohexa-2,4-dienone

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorOdabasoglu, Mustafa
dc.contributor.authorAlbayrak, Cigdem
dc.contributor.authorKosar, Basak
dc.contributor.authorBuyukgungor, Orhan
dc.date.accessioned2025-03-23T19:38:09Z
dc.date.available2025-03-23T19:38:09Z
dc.date.issued2012
dc.departmentSinop Üniversitesi
dc.description.abstractIn this study, the molecular structure and spectroscopic properties of title compound were characterized by X-ray diffraction, FT-IR and UV-vis spectroscopies. These properties of title compound were also investigated from calculative point of view. The X-ray diffraction and FT-IR analyses reveal the existence of keto form in the solid state. UV-vis spectra were recorded in different organic solvents. The results show that title compound exists in both keto and enol forms in DMSO, EtOH but it exists in enol form in benzene. In addition, the title compound in DMSO showed new absorption band at 436 nm due to the high ionizing effect of this solvent. The geometry optimization of title compound in gas phase was performed using DFT method with B3LYP applying 6-311G(d,p) basis set. TD-DFT calculations starting from optimized geometry were carried out in gas phase to calculate excitation energies of title compound. The nonlinear optical properties were computed with the same level of theory and title compound showed a good second order nonlinear optical property. In addition, thermodynamic properties were obtained in the range of 100-500K. (C) 2012 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.saa.2012.02.101
dc.identifier.endpage364
dc.identifier.issn1386-1425
dc.identifier.issn1873-3557
dc.identifier.pmid22446785
dc.identifier.scopus2-s2.0-84859541342
dc.identifier.scopusqualityQ1
dc.identifier.startpage357
dc.identifier.urihttps://doi.org/10.1016/j.saa.2012.02.101
dc.identifier.urihttps://hdl.handle.net/11486/6074
dc.identifier.volume92
dc.identifier.wosWOS:000303305200045
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectSchiff base
dc.subjectAzo dye
dc.subjectNon-linear optical properties
dc.subjectDFT
dc.subjectTD-DFT
dc.subjectSpectral characterization
dc.titleSynthesis, spectroscopic characterizations and quantum chemical computational studies of (Z)-4-[(E)-p-tolyldiazenyl]-6-[(2-hydroxyphenylamino)methylene]-2-methoxycyclohexa-2,4-dienone
dc.typeArticle

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