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

A plausible path for the Cu-3(mu(3)-OH)(mu-Pz)(3) core formation is herein proposed by theoretically modelling the reaction in water between [Cu-2(RCOO)(4)](n), (R = CH3(CH2)(2)) and HPz, which yields the hexanuclear species [{Cu-3(mu(3)-OH)(mu-Pz)(3)(RCOO)(2)(CH3OH)(H2O)}(2)]. We focused on the A -> B reaction (A = [Cu-2(RCOO)(4)(H2O)(2)]; B = [Cu-3(mu(3)-OH)(mu-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. (C) 2017 Elsevier B.V. All rights reserved.