Experimental and theoretical investigations of benzamide oxime |
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| Authors: | Arjunan V Mythili C V Mageswari K Mohan S |
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| Affiliation: | a Department of Chemistry, Kanchi Mamunivar Centre for Post-Graduate Studies, Puducherry – 605 008, India;b Department of Chemistry, Rani Anna Government College for Women, Thirunelveli – 627 008, India;c Department of Mathematical and Physical Sciences, Hawasa University, Hawasa, Ethiopia |
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| Abstract: | The FT-IR (4000-400 cm(-1)) and FT-Raman (4000-100 cm(-1)) spectral measurements of benzamide oxime and complete assignments of the observed spectra have been proposed. Ab initio and DFT calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, depolarization ratios, IR intensities, Raman activities and atomic displacements. Furthermore, force field calculations have been performed by normal coordinate analysis. Force field calculations showed that several normal modes are mixed in terms of the internal coordinates. A complete assignment of the observed spectra, based on spectral correlations, electronic structure calculations and normal coordinate analysis, has been provided. |
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| Keywords: | FTIR FT-Raman Benzamide oxime DFT Ab initio |
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