Structure and Vibrational Spectra of Dihydroxybenzoic Acid Isomers. Theory, Experiment
Denis S. Finashkin, 1 Lev M. Babkov, 1
1 Saratov State University, Saratov, Russia
Abstract
The density functional theory method B3LYP / 6-31G (d) was used to simulate the structure and vibrational spectra of dimers of dihydroxybenzoic acid molecules: the minimum energy, geometric structure, components of the dipole moment, frequencies of normal vibrations, and their intensities in the IR spectrum were calculated.
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Denis S. Finashkin
Saratov State University
Russia
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