Synthesis, spectroscopic characterizations and quantum chemical computational studies of (Z)-4-[(E)-(4-fluorophenyl)diazenyl]-6-[(3-hydroxypropylamino)methylene]-2-methoxycyclohexa-2,4-dienone

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dc.authoridYILDIRIM, ARZU OZEK/0000-0002-2185-7009
dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorAlbayrak, Cigdem
dc.contributor.authorOdabasoglu, Mustafa
dc.contributor.authorOzek, Arzu
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 the title compound were characterized by X-ray diffraction, FT-IR and UV-vis spectroscopies. These properties were also investigated using OFT method. The most convenient conformation of title compound was firstly determined. The geometry optimizations in gas phase and solvent media were performed by DFT methods with B3LYP adding 6-31G(d) basis set. The differences between crystal and computational structures are due to crystal packing in which hydrogen bonds play an important role. 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 tends to shift towards enol form in benzene. The polar solvents facilitate the proton transfer by decreasing the activation energy needed for Transition State. The formation of both keto and enol forms in DMSO and EtOH is due to decrease in the activation energy. TD-DFT calculations starting from optimized geometry were carried out in both gas and solution phases to calculate excitation energies of the title compound. The non-linear optical properties were computed at the theory level and the title compound showed a good second order non-linear optical property. In addition, thermodynamic properties were obtained in the range of 100-500K. (C) 2011 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.saa.2011.09.020
dc.identifier.endpage91
dc.identifier.issn1386-1425
dc.identifier.issn1873-3557
dc.identifier.issue1
dc.identifier.pmid22001007
dc.identifier.scopus2-s2.0-84962339267
dc.identifier.scopusqualityQ1
dc.identifier.startpage85
dc.identifier.urihttps://doi.org/10.1016/j.saa.2011.09.020
dc.identifier.urihttps://hdl.handle.net/11486/6076
dc.identifier.volume85
dc.identifier.wosWOS:000298125700013
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)-(4-fluorophenyl)diazenyl]-6-[(3-hydroxypropylamino)methylene]-2-methoxycyclohexa-2,4-dienone
dc.typeArticle

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