African Journal of
Biochemistry Research

  • Abbreviation: Afr. J. Biochem. Res.
  • Language: English
  • ISSN: 1996-0778
  • DOI: 10.5897/AJBR
  • Start Year: 2007
  • Published Articles: 418

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
Email: [email protected]

  •  Accepted: 28 May 2007
  •  Published: 31 July 2007

Abstract

 

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 Cspoint 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.

 

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