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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Egile Nagusiak:	René Fournier, Alexa R. Green, Arthur Greenberg, Edward Lee-Ruff, Joel F. Liebman, Anita Rágyanszki
Formatua:	Artigo
Hizkuntza:	Inglês
Argitaratua:	MDPI AG 2020-10-01
Saila:	Molecules
Gaiak:	<b>N</b>-methylazepine <b>N</b>-Methyl-7-azanorcaradiene <b>N</b>-methylpyrrole amine <b>N</b>-oxides aromaticity antiaromaticity
Sarrera elektronikoa:	https://www.mdpi.com/1420-3049/25/20/4767
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