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Mechanistic studies into a TiIII catalyzed radical ring-opening. Reactions run on 0.1 mmol scale. aDetermined by GC-FID with an external standard. bDetermined by 1H NMR with an external standard. All free energy calculations are in kcal/mol, and were calculated at the UM06/Def2TZVP//UM06/6– 31G(d,p) [LanL2DZ] level of theory with an SMD solvation model (THF).
