Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations
This work deals with the vibrational spectroscopy of O-Anisic acid (OAA) and Anisic acid (AA). The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with standard B3LYP/6-31G** method and basis set combinations. The vibrationa...
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| Autores principales: | , , |
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| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
Wiley
2013-01-01
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| Colección: | Journal of Spectroscopy |
| Acceso en línea: | http://dx.doi.org/10.1155/2013/171735 |
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