Experimental and Theoretical Vibrational Spectroscopic Analysis of Etoricoxib
| Autor: | Prabhjot Kaur, Vasant Sathe, Ritika Sachdeva, A. K. Soni, Randhir Singh, G. S. S. Saini, Varinderjit Singh |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
010302 applied physics
Materials science 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Molecular physics Potential energy symbols.namesake Fourier transform Molecular vibration 0103 physical sciences Physics::Atomic and Molecular Clusters symbols medicine Molecule Density functional theory Physics::Chemical Physics 0210 nano-technology Raman spectroscopy Etoricoxib Vibrational spectra medicine.drug |
| Zdroj: | Materials Today: Proceedings. 21:1981-1990 |
| ISSN: | 2214-7853 |
| Popis: | Etoricoxib is one of the non-steroidal anti-inflammatory drug used primarily in the treatment of various types of arthritis. In this work, the vibrational analysis of etoricoxib molecule has been presented using density functional theory calculations. Fourier transform Infra-red and Raman spectra of the inspected molecule have been reported in the regions 4000-400 cm-1 and 1800-100 cm-1, respectively. The observed bands have been compared with the calculated wavenumbers, yielding good agreement. To have a better understanding of the vibrational spectra of etoricoxib and to identify the key vibrational bands, the complete assignments of fundamental vibrations have also been performed on the basis of calculated vibrational wavenumbers and potential energy distribution analysis of the vibrational modes. |
| Databáze: | OpenAIRE |
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