Synthesis, molecular structure, spectroscopic and theoretical studies on E-2-ethoxy-4-[(4-ethoxyphenylimino)methyl]phenol

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dc.contributor.authorZeyrek, Celal Tuğrul
dc.contributor.authorAlpaslan, Gökhan
dc.contributor.authorAlyar, Hamit
dc.contributor.authorYıldız, Mustafa
dc.contributor.authorDilek, Nefise
dc.contributor.authorÜnver, Hüseyin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T08:22:06Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T08:22:06Z
dc.date.issued2015
dc.departmentSabire Yazıcı Fen Edebiyat Fakütesi
dc.description.abstractSynthesis, crystallographic characterization, spectroscopic (FT-IR) and density functional modelling studies of a new Schiff base E-2-ethoxy-4-[(4-ethoxyphenylimino)methyl]phenol C<inf>17</inf>H<inf>19</inf>NO<inf>3</inf> 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), B3LYP and B1B95 functional 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 calculations. The electronic properties of the title compound in solvent media were also examined using the DFT calculations. The potential energy surface (PES) scans about important torsion angles are performed by using B3LYP/6-311++G (d,p) level of theoretical approximation for the compound. The experimental (FT-IR) and calculated vibrational frequencies (using DFT calculations) of the title compound have been compared. The predicted NLO properties of the compound which calculated by the 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. © 2015 Elsevier B.V. All rights reserved.
dc.description.sponsorshipUniversity Grants Commission
dc.description.sponsorshipThe authors are grateful to the Ankara University Grants Commission for a research grant (Project No.: 2014H0430005). Appendix A
dc.identifier.doi10.1016/j.molstruc.2015.02.001
dc.identifier.endpage27en_US
dc.identifier.issn0022-2860
dc.identifier.scopusqualityQ1
dc.identifier.startpage14en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.molstruc.2015.02.001
dc.identifier.urihttps://hdl.handle.net/20.500.12451/2464
dc.identifier.volume1088en_US
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectCrystal Structure
dc.subjectDensity Functional Theory
dc.subjectFT-IR
dc.subjectNonlinear Optical Effects
dc.subjectPES Scan
dc.subjectSchiff Base
dc.titleSynthesis, molecular structure, spectroscopic and theoretical studies on E-2-ethoxy-4-[(4-ethoxyphenylimino)methyl]phenol
dc.typeArticle

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