Modeling of structure and IR spectra of dihydroxybenzoic acid isomers
In this study, using the DFT method and the B3LYP functional, work was carried out to detect the structure-spectrum relationship for isomers of dihydroxybenzoic acid (DHBA). This work assumed the construction of structural-dynamic models of DHBA isomers and comparison of their vibrational spectra taking into account the influence on them of the position of hydroxyl groups relative to the phenyl ring. In total, 6 DHBA isomers and one 2,5-DHBA conformer were considered in the work.
Denis S. Finashkin
Saratov State University
File with report