A combined study on structures and vibrational spectra of the antiviral rimantadine using SQMFF and DFT calculations

In this research, a combined study on structures and vibrational spectra of antiviral rimantadine have been performed using hybrid B3LYP/6–311++G∗∗ calculations and the scaled quantum force field (SQMFF) procedure. Harmonic force fields and scaled force constants of Free Base (FB), Cationic (CA) and...

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Detalles Bibliográficos
Autores principales: Iramain, Maximiliano A., Hidalgo, José Ruiz, Sundius, Tom, Brandán, Silvia Antonia
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2022
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9396557/
https://www.ncbi.nlm.nih.gov/pubmed/36016527
http://dx.doi.org/10.1016/j.heliyon.2022.e10102

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9396557/
https://www.ncbi.nlm.nih.gov/pubmed/36016527
http://dx.doi.org/10.1016/j.heliyon.2022.e10102

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