Complexes of CuCl2 with G1-8S-Dec dendrimer. DFT calculations of the structure and physicochemical properties

Abstract

The calculations of the structure of dendrimer G1-8S-Dec (Si₅C₁₁₆H₂₄₄S₈) and its com-plexes with one, two, three, or four CuCl₂ molecules were carried out for the first time using the density functional theory (DFT). The geometric structures of the complexes and the spin density distribution were determined. The states with the maximum multiplicity are most favorable for the complexes studied. The interaction energies of dendrimer G1-8S-Dec with CuCl₂ molecules were calculated. Under standard conditions, the formation of complexes with a higher multiplicity of up to four CuCl₂ molecules is most favorable. All the four considered complexes contain paramagnetic centers in which an unpaired electron is “local-ized” on the tetrahedra with the central Cu atom and two S atoms and two Cl atoms at the vertices of the tetrahedron.