Insight into the Structural Optimization and Electrical Conductivity of NiII/MnII Bipyridine–Dicyanamide Complexes

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Two monomeric octahedral complexes {[Ni(N(CN)2)2(bpy)2]2·H2O (1) and [Mn(N(CN)2)2(bpy)2] (2) where bpy = 2,2′‐bipyridine} were synthesized and characterized by single crystal X‐ray diffraction, elemental analysis, UV–visible, and IR spectra. The geometry optimization through DFT measurements predicts that both the complexes have similar monomeric structures with hexa‐coordinated metal centers having a couple of bpy and mononegative dca anions and thus satisfying the octahedral geometry. Moreover, it is found that the HOMO–LUMO energy gaps are ΔE = 4.981 and 5.563 eV for complexes 1 and 2, respectively, which are responsible for the stabilization of the complex formation. The calculated absorption bands are located at 304 and 235 nm, which are in excellent agreement with the experimental result. Moreover, the DFT study of the electronic spectra of both complexes shows that the calculated absorption bands are in well agreement with the experimental results. In the electrical studies, direct current (dc) measurements on the copper/complex (1 or 2)/copper structure confirm a definite development in the device current with applied bias. Complex 1 has shown better electrical conductance compared to complex 2 based on the reduction of device resistance.