Complexes of CuCl2 with low generation dendrimer G1-4S-Bu. Density functional calculations of structure and physicochemical properties
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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.
Key wordsthioether derivatives of carbosilane dendrimers complexes with copper chloride quantum chemical analysis
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