The scheme of the levels, the molecular diagram, and the indices of the reactivity of isoxazole were calculated by the simple LCAO MO method using the Hückel approximation.
Within the framework of the given approximation it was shown that for radical and nucleophilic substitution reactions the reactivity of the different positions should decrease in the order 5 > 3 > 4, whereas for electrophilic substitution reactions the order should be 5,4 > 3.
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B. Pullman and A. Pullman, Rev. Mod. Phys.,32, N2, 428 (1960).
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Bochvar, D.A., Bagatur'yants, A.A. & Tutkevich, A.V. Electronic structure of isoxazole. Russ Chem Bull 15, 325–326 (1966). https://doi.org/10.1007/BF00856069
- Nucleophilic Substitution
- Substitution Reaction
- Electrophilic Substitution
- Nucleophilic Substitution Reaction