Predicted Reversal in N-Methylazepine/N-Methyl-7-azanorcaradiene Equilibrium upon Formation of Their N-Oxides

Density functional calculations and up to five different basis sets have been applied to the exploration of the structural, enthalpy and free energy changes upon conversion of the azepine to the corresponding N-oxide. Although it is well known that azepines are typically much more stable than their...

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Detalles Bibliográficos
Autores principales: Fournier, René, Green, Alexa R., Greenberg, Arthur, Lee-Ruff, Edward, Liebman, Joel F., Rágyanszki, Anita
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7594072/
https://www.ncbi.nlm.nih.gov/pubmed/33081412
http://dx.doi.org/10.3390/molecules25204767

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7594072/
https://www.ncbi.nlm.nih.gov/pubmed/33081412
http://dx.doi.org/10.3390/molecules25204767

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