Trinuclear Cu(II) complexes from the classic [Cu2(RCOO)4(H2O)2] lantern complex and pyrazole: A DFT modelling of the reaction path

A plausible path for the Cu3(μ3-OH)(μ-Pz)3 core formation is herein proposed by theoretically modeling the reaction in water between [Cu2(RCOO)4]n, (R = CH3(CH2)2) and HPz, which yields the hexanuclear species [{Cu3(μ3-OH)(μ-Pz)3(RCOO)2(CH3OH)(H2O)}2]. We focused on the A → B reaction (A = [Cu2(RCOO)4(H2O)2]; B = [Cu3(μ3-OH)(μ-Pz)3(RCOO)2(CH3OH)(H2O)]) with the final goal of pinpointing stable intermediates, tightened by experimental conditions, by exploiting the outcomes of numerical experiments carried out in the habit of the density functional theory.