Physical analysis of aspirin in different phases and states using density functional theory
This study analyzed the aspirin molecule (C9H8O4) using Density Functional Theory (DFT) on Gaussian 09W software. First, the structure of aspirin was optimized using the DFT method with the B3LYP functional and the 6-311+G (d,p) basis set. A global reactivity study was employed to understand the rea...
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| Principais autores: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Elsevier
2024-06-01
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| coleção: | Heliyon |
| Assuntos: | |
| Acesso em linha: | http://www.sciencedirect.com/science/article/pii/S2405844024086419 |
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