Experimental and theoretical study on benzoic acid derivatives

Benzoic (BA), p-hydroxybenzoic (HBA), m-methoxybenzoic (MBA), vanillic (VA) and syringic (SGA) acids were studied using both experimental and theoretical tools. The vibrational (FT-IR, FT-Raman) and 1H and 13C NMR spectra of benzoic acid derivatives were recorded. Characteristic shifts and changes i...

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Bibliographic Details
Published in:Journal of molecular structure 2013-07, Vol.1044, p.181-187
Main Authors: Świsłocka, R., Regulska, E., Samsonowicz, M., Lewandowski, W.
Format: Article
Language:English
Subjects:
Bands
Benzoic acid
Carbon
Derivatives
Dipole moment
Fourier transform infrared spectroscopy
Mathematical analysis
NMR
Nuclear magnetic resonance
nuclear magnetic resonance spectroscopy
Phenolic acids
protons
Raman
Spectra
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Summary:Benzoic (BA), p-hydroxybenzoic (HBA), m-methoxybenzoic (MBA), vanillic (VA) and syringic (SGA) acids were studied using both experimental and theoretical tools. The vibrational (FT-IR, FT-Raman) and 1H and 13C NMR spectra of benzoic acid derivatives were recorded. Characteristic shifts and changes in intensities of bands along the studied series were observed. The changes of chemical shifts of protons (1H NMR) and carbons (13C NMR) in the series of studied compounds were observed too. Optimized geometrical structures of studied compounds were obtained by B3LYP method using 6-31++G**, 6-311+G** and 6-311++G** basis sets. Aromaticity indices, atomic charges, dipole moments and energies were calculated. The theoretical chemical shifts in 1H and 13C NMR spectra and theoretical wavenumbers and intensities of IR and Raman spectra were determined. The calculated parameters were compared to experimental characteristic of studied compounds.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2012.12.005