Vibrational spectroscopic study on the quantum chemical model and the X-ray structure of gallic acid, solvent effect on the structure and spectra

Infrared, Raman and far-IR spectra of gallic acid were recorded both in crystalline and in its dry form. Solvent effect of water was studied. The molecular and crystal structures were determined by single crystal X-ray diffraction. A complex system of intermolecular interactions was revealed. Optimized geometries, vibrational frequencies and infrared intensities were calculated utilizing the post-HF DFT method with the Becke3LYP functional and the 6-31G* basis set. Normal coordinate analysis was carried out. The results of the calculations were applied to simulate the infrared and Raman spectra and the full assignment of the acquired spectra is presented. (C) 2006 Elsevier B.V. All rights reserved.