Investigation on the stability of the Enol Tautomer of Favipiravir and its derivatives by DFT, QTAIM, NBO, NLO and 1H-NMR

Investigation on the stability of the Enol Tautomer of Favipiravir and its derivatives by DFT, QTAIM, NBO, NLO and 1H-NMR

Relative stability energies of enol and keto forms of Favipiravir drug (6-fluoro-3-hydroxy-2-pyrazine carboxamide) and its twelve derivatives were theoretically envisaged using the B3LYP/6-311 + G(3df,2p)//B3LYP/6-311 + G(d,p) level of theory. Influence of the nature of the substituted groups on the...

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Bibliographic Details
Main Authors: Zaki Safi, Nuha Wazzan
Format: Article
Language:English
Published: Taylor & Francis Group 2023-12-01
Series:Journal of Taibah University for Science
Subjects:
Favipiravir
quantum theory of atoms in molecules (QTAIM)
intramolecular hydrogen bond (IMHB)
substitution effect
natural bond orbital (NBO)
nonlinear optics (NLO)
Online Access:https://www.tandfonline.com/doi/10.1080/16583655.2023.2269663

Internet

https://www.tandfonline.com/doi/10.1080/16583655.2023.2269663

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