Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2003-05-01

IR spectral and structural changes caused by the conversion of 3-hydroxybenzaldehyde into the oxyanion.

B A Stamboliyska, E A Velcheva, I G Binev

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 59(7) , 1541-8, (2003)

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Abstract

The spectral and structural changes, caused by the conversion of the 3-hydroxybenzaldehyde molecule into the corresponding oxyanion have been studied by IR spectra, and MP2 and DFT force field calculations. The conversion causes a 13 cm(-1) decrease in the frequency of the carbonyl stretching band nu(Cz=O), a 1.3-fold increase in its integrated intensity, strong intensity increases (2.1-5.3-fold) of the aromatic skeletal nu8 and nu19 as well as formyl nu(CH) bands. According to the calculations the oxyanionic charge is delocalized over aldehyde group (0.37 e-), phenylene ring (0.12 e-) and oxyanionic center (0.52 e-). The conversion into the oxyanion leads to geometry changes in the whole species, but it remains planar.