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The semi-empirical MNDO, AM1 and PM3 methods are used to study nitrogen heterocyclic ring-closure reactions. Geometries, energies and reactivities involved in the ring closure of azidopyridine to tetrazolazine are examined. The ring-closure mechanisms of o-diazoaniline to benzotriazole, and of o-diazobenzamide to benzo-1,2,3-triazin-4-one through protonated intermediates are determined. The effect...
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