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Mechanisms for Ssp3–H functionalization of thiolacetic acid, initiated by AIBN, have been investigated by M06‐2X‐D3/ma‐def2‐TZVP method and basis set, and SMD model was employed to simulate the solvent effect of toluene. The computational results suggest that azodiisobutyronitrile (AIBN), as the radical initiator, would have an intramolecular homolytic reaction; then Ssp3–H activation of thiolacetic...