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

Авторы: Alexandrov A.I., Tarasenkov A.N., Alexandrov I.A., Metlenkova I.Yu, Kiselev S.S., Borisov Yu A.
Журнал: Russian Chemical Bulletin
Том: 66
Номер: 5
Год издания: 2017
Издательство: Springer Nature
Местоположение издательства: Switzerland
Первая страница: 813
Последняя страница: 820
DOI: 10.1007/s11172-017-1812-x
Аннотация: The calculations of the structure of dendrimer G18SDec (Si5C116H244S8) and its complexes with one, two, three, or four CuCl2 molecules were carried out for the first time usingthe density functional theory (DFT). The geometric structures of the complexes and the spindensity distribution were determined. The states with the maximum multiplicity are mostfavorable for the complexes studied. The interaction energies of dendrimer G18SDec withCuCl2 molecules were calculated. Under standard conditions, the formation of complexeswith a higher multiplicity of up to four CuCl2 molecules is most favorable. All the fourconsidered complexes contain paramagnetic centers in which an unpaired electron is "localized" on the tetrahedra with the central Cu atom and two S atoms and two Cl atoms at thevertices of the tetrahedron.
Добавил в систему: Александров Алексей Иванович

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