An automated reaction path search method can predict the accurate stereochemistry of pericyclic reactions using only the structure of the target product molecule. The Institute for Chemical Reaction Design and Discovery (WPI-ICReDD) has successfully demonstrated the wider application of a computa
The AFIR method traces back the reaction of endiandric acid C methyl ester, a 52-atom natural product, to its starting materials using only quantum chemical calculations. Credit: Tsuyoshi Mita et al.An automated reaction path search method can predict the accurate stereochemistry of pericyclic reactions using only the structure of the target product molecule.
In this study, AFIR is used to calculate retrosynthetic, or reverse, reactions going from product molecules to starting materials. Previously, AFIR has been used to predict small, simple reactions, but accurate stereochemistry predictions were out of reach, limiting the technique’s applicability.
The capability of this technique to predict exceptions to these standard rules demonstrates the potential for using this automated method to discover unintuitive reactions that may otherwise be overlooked.
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