Title: Vibrational spectroscopic calculations on pyrogallol and gallic acid
Abstract: Infrared and Raman spectra of pyrogallol and gallic acid were recorded. Optimized geometries, vibrational frequencies and infrared intensities were calculated utilizing the post-HF DFT method with the Becke3P86 functional and the 6-311G(d,p) basis set for one of the possible conformers of both molecules. Normal coordinate analysis was carried out. The results of the calculations were applied to simulate the infrared spectra.
Publication Year: 2002
Publication Date: 2002-11-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 133
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