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  • Title: FT-Raman and FT-IR spectra, ab initio and density functional studies of 2-amino-4,5-difluorobenzoic acid.
    Author: Sundaraganesan N, Ilakiamani S, Dominic Joshua B.
    Journal: Spectrochim Acta A Mol Biomol Spectrosc; 2007 Jun; 67(2):287-97. PubMed ID: 16919499.
    Abstract:
    The Fourier transform Raman and Fourier transform infrared spectra of 2-amino-4,5-difluorobenzoic acid (2A45DFBA) were recorded in the solid phase. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, depolarization ratios were calculated by HF and density functional B3LYP method with the 6-31+G(d, p) and 6-311+G(d, p) basis sets. The scaled theoretical wavenumbers showed very good agreement with the experimental values. The thermodynamic functions of the title compound were also performed at HF/6-31+G(d, p)/6-311+G(d, p) and B3LYP/6-31+G(d, p)/6-311+G(d, p) levels of theory. A detailed interpretations of the infrared and Raman spectra of 2-amino-4,5-difluorobenzoic acid is reported. The theoretical spectrograms for FT-IR spectra of the title molecule have been constructed.
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