The reaction mechanism of an intricate oxidation reaction of chlorodiketonate ligand of mononuclear Cu(II) complex was studied computationally employing five different models that differ in: a) basis set, b) the way that solvent corrections are included, and c) DFT functional. Qualitative and quantitative comparison of structures and enthalpy reaction profiles enabled us to assess how sensitive they are to the changes in computational methodology. Graphical abstract Comparison of enthalpy reaction profiles and molecular structures demonstrate how the qualitative picture on Cu(II)-catalyzed reaction changes upon variation of computational methodology.
Keywords: Dioxygen; Enolate; Heterolytic bond cleavage; Homolytic; PCM.