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scholarly journals Stereoelectronic and Dynamical Effects Dictate Nitrogen Inversion during Valence Isomerism in Benzene Imine

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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...

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