Experimental and quantum chemical computational study of (E)-1-[5-(3,4-dimethylphenyldiazenyl)-2-hydroxyphenyl]ethanone

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorYazici, Serap
dc.contributor.authorAlbayrak, Cigdem
dc.contributor.authorGumrukcuoglu, Ismail Erdem
dc.contributor.authorSenel, Ismet
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 work, the azo dye, (E)-1-[5-(3,4-dimethylphenyldiazenyl)-2-hydroxyphenyl]ethanone, has been synthesized and characterized by IR. and X-ray single-crystal determination. In the theoretical calculations, the stable structure geometry of the isolated molecule in gas phase was investigated under the framework of the density functional theory (B3LYP) with 6-31G (d, p). To designate lowest energy molecular conformation of the title molecule, the selected torsion angle was varied every 10 degrees and the molecular energy profile was calculated from - 180 degrees to +180 degrees. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, and thermodynamic properties were described from the computational process. In addition to these calculations, we were investigated solvent effects on the nonlinear optical properties (NLO) of the title compound. (C) 2012 Elsevier B.V. All rights reserved.
dc.description.sponsorshipFaculty of Arts and Sciences, Ondokuz Mayis University, Turkey [F.279]
dc.description.sponsorshipThe authors wish to acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of STOE IPDS 2 diffractometer (purchased under grant F.279 of the University Research Fund).
dc.identifier.doi10.1016/j.saa.2012.02.092
dc.identifier.endpage213
dc.identifier.issn1386-1425
dc.identifier.issn1873-3557
dc.identifier.pmid22481177
dc.identifier.scopus2-s2.0-84962362108
dc.identifier.scopusqualityQ1
dc.identifier.startpage208
dc.identifier.urihttps://doi.org/10.1016/j.saa.2012.02.092
dc.identifier.urihttps://hdl.handle.net/11486/6075
dc.identifier.volume93
dc.identifier.wosWOS:000303956500031
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.subjectCrystal structure
dc.subjectDiazenyl
dc.subjectDensity functional theory (DFT)
dc.subjectConformational analysis
dc.subjectNon-linear optical properties (NLO)
dc.subjectSolvent media
dc.titleExperimental and quantum chemical computational study of (E)-1-[5-(3,4-dimethylphenyldiazenyl)-2-hydroxyphenyl]ethanone
dc.typeArticle

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