Numerical simulation of the internal vibrations of COOH group in amino-salicylic acids
Keywords:
o-amino salicylic acid, m-amino salicylic acid, p-amino salicylic acid, FTIR spectra, vibrational spectra, AM1, PM3, DFT, G-F MatrixAbstract
Our present work reports the IR spectra of amino substituted salicylic acids recorded by FTIR spectrometer
and also simulated theoretically. The simulation was performed using GF matrix and AM1, PM3,
DFT method. In this work, the following steps were taken: optimizing the geometry, computing the IR
spectra and comparing it with experimental spectra. Assuming Cs point symmetry, vibrational assignments
for the observed frequencies have been proposed. The spectra exhibit distinct features
originating from low frequency vibrational modes caused by intra-molecular motion.
