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Quantum mechanical, spectroscopic and docking studies of (2E)-1-(4-aminophenyl)-3-(4-benzyloxyphenyl)-prop-2-en-1-one Chalcone derivative by density functional theory – A prospective respiratory drug
Theoretical investigations on the molecular geometry, vibrational and electronic environment of (2E)-1-(4-aminophenyl)-3-(4-benzyloxyphenyl)-prop-2-en-1-one (APBPP) are presented for the first time. The vibration frequencies simulated were thoroughly analysed employing DFT/B3LYP using 6-311++G(d,p)...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier Ltd.
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7643630/ https://www.ncbi.nlm.nih.gov/pubmed/33173755 http://dx.doi.org/10.1016/j.matpr.2020.08.804 |