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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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Detalhes bibliográficos
Publicado no:Molecules
Main Authors: Fournier, René, Green, Alexa R., Greenberg, Arthur, Lee-Ruff, Edward, Liebman, Joel F., Rágyanszki, Anita
Formato: Artigo
Idioma:Inglês
Publicado em: MDPI 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7594072/
https://ncbi.nlm.nih.gov/pubmed/33081412
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules25204767
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