We have reported the synthesis of compounds mentioned in this paper and the characterization of their structure and properties withspectra7]. In this Work, we made a quantum chemistry calculation of Cu(En)2DDQ2, Cu(Phen)2DDQ2 and three analogous compoundsof Zn2+ coordinated with Phen, Bipy, and En ligands in octahedral model; discussed the feature of their chemical bonds. The resultObtained shows that DDQ radical anion is a considerable electron acceptor. It also would be helpful to understand the characteristics ofIR, ESR spectra of bile compounds and their conductivity discovered in solid state or solution.
