Synthesis, conformational and spectroscopic characterization of monomeric styrene derivatives having pendant p-substituted benzylic ether groups

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dc.contributor.authorCinar M.
dc.contributor.authorOzcan L.
dc.contributor.authorKarabacak M.
dc.contributor.authorErol I.
dc.date.accessioned2024-07-22T08:18:11Z
dc.date.available2024-07-22T08:18:11Z
dc.date.issued2013
dc.description.abstractThree derivatives of styrene monomer, 4-chlorophenyl-4-vinylbenzyl ether (I), 4-methoxyphenyl-4-vinylbenzyl ether (II) and 4-ethylphenyl-4-vinylbenzyl ether (III) were synthesized. The synthesized two novel compounds (I and III) and one with undefined structural features were identified by experimental spectroscopic techniques and density functional approach. The optimized geometrical structure, vibrational and electronic transitions along with chemical shifts of those compounds were presented in this study. The vibrational spectra of investigated compounds were recorded in solid state with FT-IR spectrometry in the range of 4000-400 cm-1. The computational vibrational wavenumbers and also ground state equilibrium conformations were carried out by using density functional method with 6-311++G(d,p) basis set. Assignments of the fundamental vibrational modes were examined on the basis of the measured data and total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. Isotropic chemical shift of hydrogen and carbon nuclei were investigated via observed 1H and 13C NMR spectra in deuterated DMSO solution and predicted data applied with gauge-invariant atomic orbitals (GIAOs) method. The UV absorption spectra of monomers were observed in the range of 200-800 nm in ethanol, and time dependent DFT method was used to obtain the electronic properties. A detailed description of spectroscopic behaviors of compound was given based on the comparison of experimental measurements and theoretical computations. © 2013 Elsevier B.V. All rights reserved.
dc.identifier.DOI-ID10.1016/j.saa.2013.03.084
dc.identifier.issn13861425
dc.identifier.urihttp://akademikarsiv.cbu.edu.tr:4000/handle/123456789/17224
dc.language.isoEnglish
dc.subjectBenzene
dc.subjectDimethyl Sulfoxide
dc.subjectElectrons
dc.subjectEthanol
dc.subjectEthers
dc.subjectMagnetic Resonance Spectroscopy
dc.subjectMolecular Conformation
dc.subjectSolutions
dc.subjectSpectrophotometry, Ultraviolet
dc.subjectSpectroscopy, Fourier Transform Infrared
dc.subjectStyrene
dc.subjectVibration
dc.subjectChemical shift
dc.subjectConformations
dc.subjectDyes
dc.subjectElectronic properties
dc.subjectNuclear magnetic resonance spectroscopy
dc.subjectQuantum chemistry
dc.subjectQuantum theory
dc.subjectStyrene
dc.subjectUltraviolet spectroscopy
dc.subjectalcohol
dc.subjectbenzene
dc.subjectdimethyl sulfoxide
dc.subjectether derivative
dc.subjectstyrene
dc.subjectBenzylic ethers
dc.subjectDensity-functional approach
dc.subjectDensity-functional methods
dc.subjectNmr and uv spectrum
dc.subjectQuantum chemical calculations
dc.subjectSpectroscopic characterization
dc.subjectStyrene derivatives
dc.subjectTotal energy distributions
dc.subjectarticle
dc.subjectchemistry
dc.subjectconformation
dc.subjectelectron
dc.subjectinfrared spectroscopy
dc.subjectnuclear magnetic resonance spectroscopy
dc.subjectsolution and solubility
dc.subjectsynthesis
dc.subjectultraviolet spectrophotometry
dc.subjectvibration
dc.subjectEthers
dc.titleSynthesis, conformational and spectroscopic characterization of monomeric styrene derivatives having pendant p-substituted benzylic ether groups
dc.typeArticle

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