Density functional theory calculations and vibrational spectral analysis of 3,5-(dinitrobenzoic acid) |
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| Authors: | Amalanathan M Rastogi V K Joe I Hubert Palafox M A Tomar Rashmi |
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| Affiliation: | a Centre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram 695015, Kerala, India;b Physics Department, CCS University Campus, Merrut, India;c Departmeto de Quimica-Fisica (Espectroseopia), Facultad de Ciencias Quimicas, Universidad Complutense, Madrid 28040, Spain |
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| Abstract: | The FT-IR and Raman spectra of 3,5-dinitrobenzoic acid (DNBA) have been recorded and analyzed. The equilibrium geometry, various bonding and harmonic vibrational wavenumbers have been calculated with the help of density functional theory (DFT) method. Most of the vibrational modes are observed in the expected range. Mulliken population analysis shows the interactions C-N-O?H-C and C-O?H-C. The most possible interaction is explained using natural bond orbital (NBO) analysis. The strengthening and polarization of the CO bond increases due to the degree of conjugation. HOMO-LUMO energy and the thermodynamic properties are also evaluated. |
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| Keywords: | FT-IR FT-Raman DFT calculation Mulliken NBO analysis |
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