The structural and energy characteristics of the complexes of N1,N2-di(9-
anthrylmethyl)-1,2-ethanediamine 1 with the cations of IIB-group metals were
studied by ab initio (RHF/LanL2DZ) and DFT (B3LYP/LanL2DZ) methods.
According to the calculations, the interaction of diamines with Zn2+, Hg2+, Cd2+

cations can lead to the formation of the complexes of different structural types,
which contain di -, tri- or tetracoordinated metal. In all cases the complexes
with tetracoordinated metal are characterized by the greatest stability. The
complexation energies decrease in the row Zn2+, Hg2+, Cd2+ and are determined
by structural factors and effects of donor-acceptor orbital interactions between
the components.

With help of quantum chemical DFT (B3LYP/LanL2DZ) calculations we
are studying the reactions of interaction of thiocarbamide 2 with Zn2+, Hg2+,
Cd2+ cations. Energies, geometrical and electronic characteristics of formed
complexes have been studied.
This work was supported by the joint program of CRDF and Russian Ministry
of Education BRHE 2003 Post-Doctoral Fellowship (Y1-C-04-03).