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Quantum chemical calculations of nicotine and caffeine molecule in gas phase and solvent using DFT methods
In this study, the molecular structures of nicotine and caffeine molecule have been generated using the 6-311++G(d,p) basis set in the DFT/B3LYP method. The molecules were optimized on the same basis set and their minimum stable energy was calculated. The HOMO-LUMO energies were calculated to establ...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9801112/ https://www.ncbi.nlm.nih.gov/pubmed/36590571 http://dx.doi.org/10.1016/j.heliyon.2022.e12494 |