The spectroscopic (FT-IR, UV-vis), Fukui function, NLO, NBO, NPA and tautomerism effect analysis of (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorDemircioglu, Zeynep
dc.contributor.authorKastas, Cigdem Albayrak
dc.contributor.authorBuyukgungor, Orhan
dc.date.accessioned2025-03-23T19:37:58Z
dc.date.available2025-03-23T19:37:58Z
dc.date.issued2015
dc.departmentSinop Üniversitesi
dc.description.abstractA new o-hydroxy Schiff base, (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile was isolated and investigated by experimental and theoretical methodologies. The solid state molecular structure was determined by X-ray diffraction method. The vibrational spectral analysis was carried out by using FT-IR spectroscopy in the range of 4000-400 cm(-1). Theoretical calculations were performed by density functional theory (DFT) method using 6-31G(d,p) basis set. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The UV-vis spectrum of the compound was recorded in the region 200-800 nm in several solvents and electronic properties such as excitation energies, and wavelengths were calculated by TD-DFT/B3LYP method. The most prominent transitions were corresponds to pi -> pi*. Hybrid density functional theory (DFT) was used to investigate the enol-imine and keto-amine tautomers of titled compound. The titled compound showed the preference of enol form, as supported by X-ray and spectroscopic analysis results. The geometric and molecular properties were compaired for both enol-imine and keto-amine forms. Additionally, geometry optimizations in solvent media were performed with the same level of theory by the integral equation formalism polarizable continuum (IEF-PCM). Stability of the molecule arises from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed using natural bond orbital (NBO) analysis. Mulliken population method and natural population analysis (NPA) have been studied. Also, condensed Fukui function and relative nucleophilicity indices calculated from charges obtained with orbital charge calculation methods (NPA). Molecular electrostatic potential (MEP) and non linear optical (NLO) properties are also examined. (C) 2014 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 the STOE IPDS 2 diffractometer (purchased under grant F.279 of the University Research Fund).
dc.identifier.doi10.1016/j.saa.2014.11.078
dc.identifier.endpage548
dc.identifier.issn1386-1425
dc.identifier.issn1873-3557
dc.identifier.pmid25579656
dc.identifier.scopus2-s2.0-84920828455
dc.identifier.scopusqualityQ1
dc.identifier.startpage539
dc.identifier.urihttps://doi.org/10.1016/j.saa.2014.11.078
dc.identifier.urihttps://hdl.handle.net/11486/6060
dc.identifier.volume139
dc.identifier.wosWOS:000350076700071
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.subjectNatural bond orbital analysis (NBO)
dc.subjectNatural population analysis (NPA)
dc.subjectFukui function analysis
dc.subjectNonlinear optical properties (NLO)
dc.subjectMulliken electronegativity
dc.titleThe spectroscopic (FT-IR, UV-vis), Fukui function, NLO, NBO, NPA and tautomerism effect analysis of (E)-2-[(2-hydroxy-6-methoxybenzylidene)amino]benzonitrile
dc.typeArticle

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