DFT Calculations, FT Raman, FTIR Spectra and Vibrational Assignment of 2 amino 5 bromobenzoic Acid

The experimental FT IR and FT Raman spectra of the molecule 2 amino 5 bromobenzoic acid has been recorded and analyzed in the region 4000-400 cm 1 and 3500-50 cm 1, respectively. 2 amino 5 bromobenzoic acid, a single crystal, belongs to the amino acid group. The observed bands were interpreted with the aid of normal coordinate analysis and force field calculations. Molecular structure, vibrational wavenumbers and complete vibrational analysis of 2 amino 5 bromobenzoic acid is performed by combining the experimental and theoretical information based on density functional theory DFT using B3LYP functional theory DFT using B3LYP functional with 6 311 G and 6 3 G basis sets. The complete assignments were performed on the basis of the potential energy distribution PED of the vibrational modes, calculated with scaled quantum mechanical SQM method. The molecular structure and vibrational frequencies, infrared intensities and Raman scattering actives have been calculated frequency showed the best agreement with experimental results. The molecule has been studied for optical properties. The quantitative analysis on the molecule had been carried out using Fourier transform infrared FTIR and Fourier transforms Raman FT Raman spectral measurements. FT IR and FT Raman analysis were carried out in an integral approach. The normalized frequencies were observed with scaled values and were compared with experimental FT IR and FT Raman spectra. Most of the modes have wavenumbers in the expected range and the error obtained was very rare in general. The optimized geometric parameters bond lengths and bond angles were given and are in agreement with the corresponding experimental values. The biological activity of 2 amino 5 bromo benzoic acid has been predicted based on these values. The Fourier transform Raman and infrared spectra of 2 amino 5 bromo benzoic acid has been recorded and analyzed2. Virender Kumar | Meenu Sharma | Lokesh Sharma "DFT Calculations, FT Raman, FTIR Spectra and Vibrational Assignment of 2-amino 5-bromobenzoic Acid" Published in International Journal of Trend in Scientific Research and Development (ijtsrd), ISSN: 2456-6470, Volume-6 | Issue-3 , April 2022, URL: https://www.ijtsrd.com/papers/ijtsrd49568.pdf Paper URL: https://www.ijtsrd.com/chemistry/other/49568/dft-calculations-ft-raman-ftir-spectra-and-vibrational-assignment-of-2amino-5bromobenzoic-acid/virender-kumar