Molecular structure and density functional modelling studies of 2-[(E)-2-(4-hydroxyphenyl)ethyliminomethyl]phenol

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dc.contributor.authorZeyrek, Celal Tugrul
dc.contributor.authorKocak, Selen Bilge
dc.contributor.authorUnver, Huseyin
dc.contributor.authorPektas, Serhan
dc.contributor.authorBasterzi, Nisan Sevin
dc.contributor.authorCelik, Omer
dc.date.accessioned2024-04-24T16:15:35Z
dc.date.available2024-04-24T16:15:35Z
dc.date.issued2015
dc.departmentDicle Üniversitesien_US
dc.description.abstractIn the present work, the tautomerism in 2-[(E)-2-(4-hydroxyphenyl)ethyliminomethyl]Phenol was investigated by experimental (MS, FT-IR, NMR and X-ray diffraction) and computational method [density functional theory (DFT)]. The optimized geometrical structures, atomic charges, molecular electrostatic potential (MEP), natural bond orbital (NBO) and nonlinear optical (NLO) effects of the compound have been investigated by using DFT calculations. The potential energy surface (PES) scans about three important torsion angles are performed by using B3LYP/6-311+-FG (d,p) level of theoretical approximation for the compound. The experimental (FT-IR) and calculated vibrational frequencies (using DFT) of the title compound have been compared. The H-1 and C-13 NMR chemical shift assignments have been performed using DFT. To investigate the tautomeric stability, some properties such as total energy, HOMO and LUMO energies of the compound were obtained at B3LYP and B1B95/6-311++G(d,p) level in the gas phase. The calculated results showed that the phenol-imine form of the compound was more favorite than keto-amine form. Moreover, a good correlation between experimental and theoretical data for phenol-imine form of the compound was found. (C) 2015 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK) [113Z861]; Ankara University Grants Commission [2014H0430005, 2015H0506001]en_US
dc.description.sponsorshipThe authors would like to express their deep sense of gratitude and heartiest thanks to The Scientific and Technological Research Council of Turkey (TUBITAK) (Project No. 113Z861) and the Ankara University Grants Commission for a research grant (Project No. 2014H0430005 and 2015H0506001) for financial support of this work.en_US
dc.identifier.doi10.1016/j.molstruc.2015.07.068
dc.identifier.endpage581en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84939475617en_US
dc.identifier.scopusqualityN/Aen_US
dc.identifier.startpage570en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2015.07.068
dc.identifier.urihttps://hdl.handle.net/11468/15857
dc.identifier.volume1100en_US
dc.identifier.wosWOS:000365361600067
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoenen_US
dc.publisherElsevier Science Bven_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectSchiff Baseen_US
dc.subjectPes Scanen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectSpectroscopyen_US
dc.subjectNonlinear Optical Effectsen_US
dc.titleMolecular structure and density functional modelling studies of 2-[(E)-2-(4-hydroxyphenyl)ethyliminomethyl]phenolen_US
dc.typeArticleen_US

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