DOI: 10.1039/d6dd00330c ISSN: 2635-098X
BorylXAT-DB: a transition-state database for boryl-radical-mediated chlorine atom transfer
Jia-Qi Li, Shuo-Qing Zhang, Qiang Zhao, De-Guang Liu, Xi Lu, Yi-Feng Wang, Yao Fu, Xin HongBorylXAT-DB provides 8980 IRC-validated transition states for boryl-radical-mediated C–Cl activation, enabling mechanistic analysis and machine-learning prediction across radical, Lewis-base, and substrate space.