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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)....
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2021
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| Materias: | |
| 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 |