Theoretical analysis of the regio- and stereoselective synthesis of spiroisoxazolines

被引：0
作者：
Nivedita Acharjee
机构：
[1] Durgapur Government College,Department of Chemistry
来源：
Journal of Molecular Modeling | 2020年 / 26卷
关键词：
Transition state; Activation energy; Spiroisoxazolines;
D O I：
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学科分类号：
摘要：
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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