DFT analysis of copper(II) complexes of cis-1,2-diaminocyclohexane (Dach), [Cu(Dach)2(N3)]Cl·3H2O and [Cu(Dach)2—Ag(CN)2—Cu(Dach)2][Ag(CN)2

Abstract

Theoretical structures of copper(II) complexes of cis-1,2-diaminocyclohexane (Dach), [Cu(Dach)2(N3)]Cl⋅3H2O (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.