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

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dc.contributor.authorZeyrek, C. Tuğrul
dc.contributor.authorDilek, Nefise
dc.contributor.authorYıldız, Mustafa
dc.contributor.authorÜnver, Hüseyin
dc.contributor.authorID0000-0001-6744-7841tr_TR
dc.contributor.departmentTAEK-ANAEMtr_TR
dc.date.accessioned2018-11-23T11:40:54Z
dc.date.available2018-11-23T11:40:54Z
dc.date.issued2014
dc.description.abstractSynthesis, crystallographic characterization, spectroscopic (FT-IR) and density functional modelling studies of the Schiff base 1-[(4-etohxyphenylimino)methyl]napthalen-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 (HF) and density functional theory (DFT) with the 6-311++G(d,p) basis set. In addition to the optimized geometrical structures, atomic charges, molecular electrostatic potential (MEP), natural bond orbital (NBO), nonlinear 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 predicted NLO properties of the compound which calculated by B3LYP method with 6-31G(d), 6-31+G(d,p), 6-31++G(d,p), 6-311+G(d) and 6-311++G(d,p) basis sets are greater than ones urea. The standard thermodynamic functions were obtained for the title compound with the temperature ranging from 200 to 450 K. Keywords:tr_TR
dc.identifier.citationZeyrek, C. T. ... [ve arkadaşları]. (2014). Synthesis, structure, spectroscopic (FT-IR) and density functional modelling studies of 1-[(4-etohxyphenylimino)methyl]napthalen-2-ol. Molecular Physics, 112(19), 2557-2574.tr_TR
dc.identifier.endpage2574tr_TR
dc.identifier.issn0026-8976tr_TR
dc.identifier.issue19tr_TR
dc.identifier.startpage2557tr_TR
dc.identifier.urihttp://kurumsalarsiv.tenmak.gov.tr/handle/20.500.12878/972
dc.identifier.volume112tr_TR
dc.language.isoengtr_TR
dc.publisherTaylor & Francistr_TR
dc.relation.journalMolecular Physicstr_TR
dc.rightsinfo:eu-repo/semantics/openAccesstr_TR
dc.subjectSchiff basetr_TR
dc.subjectSchiff bazıtr_TR
dc.subjectMolecular orbitalstr_TR
dc.subjectMoleküler orbitallertr_TR
dc.subjectDensity functional theorytr_TR
dc.subjectYük yoğunluğu fonksiyoeneli teorisitr_TR
dc.subjectEnol-imine formtr_TR
dc.subjectEnol imin formutr_TR
dc.subjectNonlinear optical effects.tr_TR
dc.subjectLinera olmayan optiksel etkilertr_TR
dc.titleSynthesis, structure, spectroscopic (FT-IR) and density functional modelling studies of 1-[(4-etohxyphenylimino)methyl]napthalen-2-oltr_TR
dc.typearticletr_TR
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