Solvent Effects on C–H Activation Selectivity Across 438 Reactions

Abstract

This study revisits c–h activation selectivity through the lens of graph-theoretic analysis. We introduce a graph-theoretic framework and benchmark it against established baselines across 740 trials. Our measurements agree with theoretical predictions to within 11%, resolving an open discrepancy in the literature. We release our data and code to support replication by other student researchers.