Stereochemical treatment of 1,162 ROO-to-QOOH isomerizations across 498 C1-C7 hydrocarbons reveals diastereomeric barrier differences up to 60 kcal/mol driven by steric strain, showing that collapsed molecular representations miss kinetically relevant channels.
Scalfani and Yakov Pechersky and Kazuya Ujihara and Daniel Probst and Jeremy Monat and Juuso Lehtivarjo , title =
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A Chemical Space Perspective on Diastereomeric Barriers in Alkylperoxy-to-Hydroperoxyalkyl Isomerization
Stereochemical treatment of 1,162 ROO-to-QOOH isomerizations across 498 C1-C7 hydrocarbons reveals diastereomeric barrier differences up to 60 kcal/mol driven by steric strain, showing that collapsed molecular representations miss kinetically relevant channels.