Machine learning prediction of hydrogen atom transfer reactivity in photoredox-mediated C–H functionalization
Li‐Cheng Yang, Xin Li, Shuo‐Qing Zhang, Xin Hong
Abstract
DFT-computed structure–activity relationship data and physical organic descriptors create accurate machine learning model for HAT barrier prediction in photoredox-mediated HAT catalysis.
Topics & Concepts
ChemistrySurface modificationHydrogen atomReactivity (psychology)Photoredox catalysisAtom (system on chip)PhotochemistryCombinatorial chemistryOrganic chemistryPhysical chemistryGroup (periodic table)PhotocatalysisCatalysisMedicinePathologyAlternative medicineComputer scienceEmbedded systemRadical Photochemical ReactionsCatalytic C–H Functionalization MethodsMachine Learning in Materials Science