Modulation of [CuOH/O]+ Properties in [2,2′-Bipyridine]2 Homoleptic Complexes through Substitution at the 6,6’ Position by Methyl Groups

In this paper, data from a DFT-based computational study on the reactivity of [Cu(2,2′-S-bpy)2]+PF6− (S indicating substitution by methyl groups at the 6 and/or 6’ position and ranging from 0 to 100% through 50%) homoleptic complexes based toward tButOOH were presented. Computational results, supported by cyclic voltammetry analysis, prove the feasibility of finely tuning the chemical properties of the complexes and their reactivity by means of insertion of methyl moieties in selected positions within the bipyridine scaffold.