In this paper, just reported in Organometallics, we describe the results of a computational investigation that shed light on the catalyst structure–activity and selectivity relationships for our recently developed Rh(I)-xantphos-catalyzed transfer C–H borylation of alkenes (c.f., Chem Catal. 2022, 2, 762-778). The study provides guidelines for the rational development of new catalysts to further enhance the performance of the catalytic system and address the remaining challenges.

https://pubs.acs.org/doi/10.1021/acs.organomet.2c00148

Congrats to all!