Spectroscopic and theoretical study on alkali metal phenylacetates

The influence of lithium, sodium, potassium, rubidium and cesium cations on the electronic system of phenylacetic acid was studied. The FT-IR, FT-Raman and 1H and 13C NMR spectra were recorded for studied compounds. Characteristic shifts in IR and NMR spectra along alkali metal phenylacetates were o...

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Bibliographic Details
Published in:Journal of molecular structure 2013-07, Vol.1044, p.173-180
Main Authors: Regulska, E., Świsłocka, R., Samsonowicz, M., Lewandowski, W.
Format: Article
Language:English
Subjects:
Alkali metal phenylacetates
cations
cesium
DFT
energy
Fourier transform infrared spectroscopy
ionization
lithium
NMR
nuclear magnetic resonance spectroscopy
phenylacetic acid
potassium
Raman
rubidium
sodium
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Summary:The influence of lithium, sodium, potassium, rubidium and cesium cations on the electronic system of phenylacetic acid was studied. The FT-IR, FT-Raman and 1H and 13C NMR spectra were recorded for studied compounds. Characteristic shifts in IR and NMR spectra along alkali metal phenylacetates were observed. Good correlations between the wavenumbers of the vibrational bands in the IR spectra of phenylacetates and some alkali metal parameters such as ionic potential, electronegativity, inverse of atomic mass, atomic radius and ionization energy were found. The density functional hybrid method B3LYP with 6-311++G** basis set was used to calculate optimized geometrical structures of studied compounds. Aromaticity indices, atomic charges, dipole moments and energies were calculated as well as the wavenumbers and intensities of IR spectra and chemical shifts in NMR spectra. The theoretical parameters were compared to experimental characteristic of alkali metal phenylacetates.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2012.12.019