Beilstein J. Org. Chem.2025,21, 1171–1182, doi:10.3762/bjoc.21.94
reliable regioselectivity predictions that are essential for accelerating innovation in materials science and medicinal chemistry.
Keywords: C–H activation; chemicalsynthesisplanning; directing groups; quantum mechanics; regioselectivity prediction; Introduction
The activation and functionalization of
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Graphical Abstract
Figure 1:
Overview of the predictive workflow: For the shown substrate on the left, three unique activation s...