Tuning the selectivity of [Mn ^V (TAML)(O)] ⁻ towards allylic oxidation using an axial ligand and a Brønsted acid – a DFT study

DFT reveals that HOTf-modified [Mn ^V –O–TAML] ⁻ selectively catalyses cyclohexenol oxidation to cyclohexenone (ΔG ^‡ = 8.7 kcal mol ⁻¹ ) by suppressing epoxide formation (ΔG ^‡ = 42.8 kcal mol ⁻¹ ). Graphical abstract generated in part with AI or partly generated with AI.