Synthesis, conformational and spectroscopic characterization of monomeric styrene derivatives having pendant p-substituted benzylic ether groups
Küçük Resim Yok
Tarih
2013
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Three 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.
Açıklama
Anahtar Kelimeler
Benzylic ether, FT-IR, NMR and UV spectra, Quantum chemical calculations, Styrene derivatives, Benzylic ethers, Density-functional approach, Density-functional methods, Nmr and uv spectrum, Quantum chemical calculations, Spectroscopic characterization, Styrene derivatives, Total energy distributions, Chemical shift, Conformations, Dyes, Electronic properties, Nuclear magnetic resonance spectroscopy, Quantum chemistry, Quantum theory, Styrene, Ultraviolet spectroscopy, Ethers, alcohol, benzene, dimethyl sulfoxide, ether derivative, styrene, article, chemistry, conformation, electron, infrared spectroscopy, nuclear magnetic resonance spectroscopy, solution and solubility, synthesis, ultraviolet spectrophotometry, vibration, Benzene, Dimethyl Sulfoxide, Electrons, Ethanol, Ethers, Magnetic Resonance Spectroscopy, Molecular Conformation, Solutions, Spectrophotometry, Ultraviolet, Spectroscopy, Fourier Transform Infrared, Styrene, Vibration, Benzylic ether, FT-IR, NMR and UV spectra, Quantum chemical calculations, Styrene derivatives, Benzylic ethers, Density-functional approach, Density-functional methods, Nmr and uv spectrum, Quantum chemical calculations, Spectroscopic characterization, Styrene derivatives, Total energy distributions, Chemical shift, Conformations, Dyes, Electronic properties, Nuclear magnetic resonance spectroscopy, Quantum chemistry, Quantum theory, Styrene, Ultraviolet spectroscopy, Ethers, alcohol, benzene, dimethyl sulfoxide, ether derivative, styrene, article, chemistry, conformation, electron, infrared spectroscopy, nuclear magnetic resonance spectroscopy, solution and solubility, synthesis, ultraviolet spectrophotometry, vibration, Benzene, Dimethyl Sulfoxide, Electrons, Ethanol, Ethers, Magnetic Resonance Spectroscopy, Molecular Conformation, Solutions, Spectrophotometry, Ultraviolet, Spectroscopy, Fourier Transform Infrared, Styrene, Vibration
Kaynak
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
111
