DFT analysis of isothiourea-catalyzed acylation reveals stereoselectivity mechanisms in chiral compounds, suggesting new synthetic pathways.
This study used DFT to investigate the mechanism and stereoselectivity origin of isothiourea-catalyzed acylation of planar chiral paracyclophanols with isobutyric anhydride via the projection of orbital coefficient vector (POCV) method.
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Chen et al. (2026) studied this question.
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