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- Title
A density functional theory mechanistic study of thermal decomposition reactions of nitroethyl carboxylates: undermine of 'pericyclic' insight.
- Authors
Kącka, Agnieszka B.; Jasiński, Radomir A.
- 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.
- Subjects
NITROETHYLENE; CARBOXYLATES; CHEMICAL decomposition; DENSITY functional theory; NITROALKENES; PERICYCLIC reactions; NITROUS acid
- Publication
Heteroatom Chemistry, 2016, Vol 27, Issue 5, p279
- ISSN
1042-7163
- Publication type
Article
- DOI
10.1002/hc.21326