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Stereoelectronic and dynamical effects dictate nitrogen inversion during valence isomerism in benzene imine

Benzene imine (1) ⇌ 1H-azepine (2) isomerization occurs through sequential valence and endo–exo isomerism. Quantum chemical and quasiclassical trajectory (QCT) simulations reveal the coupled reaction pathway – ring-expansion followed by N-inversion to the most stable isomer, exo-1H-azepine (Exo-2)....

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Detalles Bibliográficos
Autores principales:	Mandal, Nilangshu, Das, Ankita, Hajra, Chandralekha, Datta, Ayan
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2021
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8769061/ https://www.ncbi.nlm.nih.gov/pubmed/35173935 http://dx.doi.org/10.1039/d1sc04855d

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