Abstract
AbstractThe molecular mechanism of the decomposition reaction of nitroethyl benzoate (NEB‐1) catalyzed by Lewis acids (LAs) based on aluminum metal, AlMe3, and AlCl3, in N,N‐dimethylacetamide, has been analyzed within the molecular electron density theory (MEDT) using calculations at the B3LYP(PCM)/6‐31+G(d) computational level. These LA‐catalyzed decomposition reactions take place via a two‐step mechanism involving a zwitterionic intermediate. The use of a more acidic AlCl3 LA favors the decomposition reaction, both kinetically and thermodynamically. The bonding evolution theory (BET) analyses indicate that these LA‐catalyzed decomposition reactions begin with the proton transfer process, followed by the extrusion of benzoic acid at the second step of the reaction.
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