Title: A density functional theory mechanistic study of thermal decomposition reactions of nitroethyl carboxylates: undermine of “pericyclic” insight
Abstract: Abstract Quantum chemical study of thermal decomposition reactions of model nitroethyl carboxylates were studied using various density functional theory levels. It was found that conversion esters into nitroalkenes demean according to one‐step mechanism. However, it is not an expected “pericyclic” mechanism but a “one‐step two‐stage” process. Subsequently, nitrous acid extrusion was also analyzed.
Publication Year: 2016
Publication Date: 2016-08-31
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 17
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