Experimental (FT-IR, FT-Raman, 1H, 13C NMR) and theoretical study of alkali metal syringates

• Influence of alkali metals on the electronic system of the syringic was studied.
• Methods were applied: FT-IR, FT-Raman, and NMR quantum-mechanical calculations.
• Good correlation between experimental and calculated IR and NMR spectra was noted.
• Aromaticity indices, atomic charges, dipole moments and energies were calculated.

In this work the influence of lithium, sodium, potassium, rubidium and cesium on the electronic system of the syringic acid (4-hydroxy-3,5-dimethoxybenzoic acid) was studied. This paper presents spectroscopic vibrations (FT-IR, FT-Raman) and NMR (1H and 13C) study of the series of alkali metal syringates from lithium to cesium syringates. Characteristic shifts of band wavenumbers and changes in band intensities along the metal series were observed. Optimized geometrical structures of the studied compounds were calculated by the B3LYP method using the 6-311++G∗∗ basis set. Aromaticity indices, atomic charges, dipole moments and energies were also calculated. The theoretical wavenumbers and intensities of IR and NMR spectra were obtained. The calculated parameters were compared to experimental characteristics of studied compounds.

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