Complexes of CuCl2 with low generation dendrimer G1-4S-Bu. Density functional calculations of structure and physicochemical properties

Abstract

Density functional calculations (DFT) of a structure of dendrimer G1-4S-Bu (Si₅C₂₀H₁₃₂S₄) and its complexes with one, two, three, and four molecules of CuCl₂ have been carried out for the first time. The geometric structures of the complexes and spin-density distribution have been determined. For the studied complexes the states with maximum multiplicity are the most favorable. The interaction energies of the dendrimer G1-4S-Bu with CuCl₂ molecules have been calculated. It has been demonstrated that the formation of complexes with one or two molecules of CuCl₂ is the most favorable under standard conditions, which is consistent with the experimental data. Paramagnetic centers exist in all four studied complexes, and the unpaired electron is «localized» in four atoms: Cu, S, Cl, and Cl.