Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1252328 | Vibrational Spectroscopy | 2007 | 10 Pages |
Abstract
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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Ferenc Billes, Ildikó Mohammed-Ziegler, Petra Bombicz,