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...

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Detalles Bibliográficos
Autores principales: Rijal, Ramesh, Sah, Manoj, Lamichhane, Hari Prasad, Mallik, Hari Shankar
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2022
Materias:
Research Article
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

Internet

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

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