Complexes of CuCl 2 with G18SDec dendrimer. DFT calculations of the structure and physicochemical propertiesстатья
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Дата последнего поиска статьи во внешних источниках: 9 ноября 2017 г.
Аннотация:The calculations of the structure of dendrimer G18SDec (Si 5 C 116 H 244 S 8 ) and its com plexes with one, two, three, or four CuCl 2 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 G18SDec with CuCl 2 molecules were calculated. Under standard conditions, the formation of complexes with a higher multiplicity of up to four CuCl 2 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 tetra