African Journal of Chemistry

African Journal of Chemistry ISSN 4391-3199 Vol. 7 (3), pp. 001-005, March, 2020. © International Scholars Journals

Full Length Research Paper 

Numerical simulation of the internal vibrations of COOH group in amino-salicylic acids

Y. P. Singh1*, Ratnesh Das2 and R. A. Singh3

1Department of Physics, Government Women’s Polytechnic College, Sagar (MP), 470001, India.

2Department of Chemistry, Dr. H. S. Gour University, Sagar (MP), 470001, India.

3Department of Physics, Dr. H. S. Gour University, Sagar (MP), 470003 India.

Accepted 08 May, 2019

Abstract

Our present work reports the IR spectra of amino substituted salicylic acids recorded by FTIR spectro-meter 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 assign-ments for the observed frequencies have been proposed. The spectra exhibit distinct features originating from low frequency vibrational modes caused by intra-molecular motion.

Key words: o-amino salicylic acid, m-amino salicylic acid, p-amino salicylic acid, FTIR spectra, vibrational spectra, AM1, PM3, DFT, G-F Matrix.