Synthesis, structure, spectroscopic (FT-IR) and density functional modelling studies of 1-[(4-ethoxyphenylimino)methyl]napthalene-2-ol

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dc.authoridOzcelik, Nefise/0000-0002-6972-1071
dc.authoridUnver, Huseyin/0000-0003-3968-4385
dc.authoridZeyrek, Celal Tugrul/0000-0001-6744-7841
dc.contributor.authorZeyrek, Celal Tugrul
dc.contributor.authorDilek, Nefise
dc.contributor.authorYıldız, Mustafa
dc.contributor.authorUnver, Huseyin
dc.date.accessioned2025-01-27T20:47:35Z
dc.date.available2025-01-27T20:47:35Z
dc.date.issued2014
dc.departmentÇanakkale Onsekiz Mart Üniversitesi
dc.description.abstractSynthesis, crystallographic characterisation, spectroscopic (Fourier transform infrared spectroscopy [FT-IR]) and density functional modelling studies of the Schiff base 1-[(4-ethoxyphenylimino)methyl]napthalene-2-ol (C19H17NO2) have been reported. The molecular structure obtained from X-ray single-crystal analysis of the investigated compound in the ground state has been compared using Hartree-Fock and density functional theory (DFT) with the 6-311++G(d,p) basis set. In addition to the optimised geometrical structures, atomic charges, molecular electrostatic potential, natural bond orbital, non-linear optical (NLO) effects and thermodynamic properties of the compound have been investigated by using DFT. The experimental (FT-IR) and calculated vibrational frequencies (using DFT) of the title compound have been compared. The solvent effect was also investigated for obtained molecular energies and the atomic charge distributions of the compound. There exists a good correlation between experimental and theoretical data for enol-imine form of the compound. The total molecular dipole moment (mu), linear polarisability (), and the first-order hyperpolarisability () were predicted by the B3LYP method with different basis sets 6-31G(d), 6-31+G(d,p), 6-31++G(d,p), 6-311+G(d) 150 and 6-311++G(d,p) for investigating the effects of basis sets on the NLO properties. Our computational results yield that (tot) for the title compound is greater than those of urea.
dc.description.sponsorshipState of Planning Organization [2010K120480]
dc.description.sponsorshipThis work was supported by the State of Planning Organization [grant number 2010K120480].
dc.identifier.doi10.1080/00268976.2014.894214
dc.identifier.endpage2574
dc.identifier.issn0026-8976
dc.identifier.issn1362-3028
dc.identifier.issue19
dc.identifier.scopus2-s2.0-84908022942
dc.identifier.scopusqualityQ2
dc.identifier.startpage2557
dc.identifier.urihttps://doi.org/10.1080/00268976.2014.894214
dc.identifier.urihttps://hdl.handle.net/20.500.12428/24970
dc.identifier.volume112
dc.identifier.wosWOS:000343223300004
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherTaylor & Francis Ltd
dc.relation.ispartofMolecular Physics
dc.relation.publicationcategoryinfo:eu-repo/semantics/openAccess
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WoS_20250125
dc.subjectSchiff base
dc.subjectmolecular orbitals
dc.subjectdensity functional theory
dc.subjectenol-imine form
dc.subjectnon-linear optical effects
dc.titleSynthesis, structure, spectroscopic (FT-IR) and density functional modelling studies of 1-[(4-ethoxyphenylimino)methyl]napthalene-2-ol
dc.typeArticle

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