Predicted Reversal in <b>N</b>-Methylazepine/<b>N</b>-Methyl-7-azanorcaradiene Equilibrium upon Formation of Their <b>N</b>-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 <b>N</b>-oxide. Although it is well known that azepines are typically much more stable than...

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Autors principals:	René Fournier, Alexa R. Green, Arthur Greenberg, Edward Lee-Ruff, Joel F. Liebman, Anita Rágyanszki
Format:	Artigo
Idioma:	Inglês
Publicat:	MDPI AG 2020-10-01
Col·lecció:	Molecules
Matèries:	<b>N</b>-methylazepine <b>N</b>-Methyl-7-azanorcaradiene <b>N</b>-methylpyrrole amine <b>N</b>-oxides aromaticity antiaromaticity
Accés en línia:	https://www.mdpi.com/1420-3049/25/20/4767
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