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dc.contributor.authorAlbayrak, Cigdem
dc.contributor.authorOdabaşoğlu, Mustafa
dc.contributor.authorOzek, Arzu
dc.contributor.authorBüyükgüngör, Orhan
dc.date.accessioned2020-06-21T14:29:14Z
dc.date.available2020-06-21T14:29:14Z
dc.date.issued2012
dc.identifier.issn1386-1425
dc.identifier.urihttps://doi.org/10.1016/j.saa.2011.09.020
dc.identifier.urihttps://hdl.handle.net/20.500.12712/16873
dc.descriptionYILDIRIM, ARZU OZEK/0000-0002-2185-7009en_US
dc.descriptionWOS: 000298125700013en_US
dc.descriptionPubMed: 22001007en_US
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.en_US
dc.language.isoengen_US
dc.publisherPergamon-Elsevier Science Ltden_US
dc.relation.isversionof10.1016/j.saa.2011.09.020en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSchiff Baseen_US
dc.subjectAzo dyeen_US
dc.subjectNon-linear optical propertiesen_US
dc.subjectDFTen_US
dc.subjectTD-DFTen_US
dc.subjectSpectral characterizationen_US
dc.titleSynthesis, spectroscopic characterizations and quantum chemical computational studies of (Z)-4-[(E)-(4-fluorophenyl)diazenyl]-6-[(3-hydroxypropylamino)methylene]-2-methoxycyclohexa-2,4-dienoneen_US
dc.typearticleen_US
dc.contributor.departmentOMÜen_US
dc.identifier.volume85en_US
dc.identifier.issue1en_US
dc.identifier.startpage85en_US
dc.identifier.endpage91en_US
dc.relation.journalSpectrochimica Acta Part A-Molecular and Biomolecular Spectroscopyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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