AIM and ELF analysis of the H-, Me-, and F-substituted FeIII-TAML complexes

► Topological analysis of ρ and ELF function for the Fe-TAML activators was performed. ► The protonation sites on the terminal oxygen atoms were found. ► Intramolecular hydrogen bonds and weak interactions were found. ► Properties of F substituent do not fully explain observed H+-tolerance of Fe-TAML.