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Theoretical analysis of the regio- and stereoselective synthesis of spiroisoxazolines

Journal of Molecular Modeling, ISSN: 0948-5023, Vol: 26, Issue: 6, Page: 117
2020
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Article Description

The [3+2] cycloaddition (32CA) reaction of benzonitrile oxide to α-methylene cyclopentanone and propionitrile oxide to γ-methyl-α-methylene-γ-butyrolactone, yielding regio- and stereochemically defined spiroisoxazolines, has been studied at the MPWB1K/6-311G(d,p) computational level. These processes proceed by a one-step mechanism through asynchronous transition states. Ortho regioselectivity and anti diastereofacial selectivity are predicted in complete agreement with the experimental outcomes.

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