Abstract
Theoretical structures of copper(II) complexes of cis-1,2-diaminocyclohexane (Dach), [Cu(Dach)(2)(N-3)]Cl3H(2)O (1) and [Cu(Dach)(2)-Ag(CN)(2)-Cu(Dach)(2)][Ag(CN)(2)](3) (2) are predicted by DFT calculations. The DFT results reveal that the experimental structures are better reproduced by the calculations for complexes in a water solvent using the polarizable continuum model (PCM) rather than those performed for the system in the gas phase. Complex 1 was theoretically predicted with better accuracy than complex 2. Atomic charges and spin densities are calculated for the model complexes by the natural bond orbital (NBO) analysis.