Non-covalent interactions constructor of 3D networks of Co (II) and Cu (II) complexes with pyridine ligands: systematic theoretical and experimental survey

Molecular geometries and 3D networks of two reported complexes with mixed ligands formulated as [Co(pydco)(bipy)(H₂O)₂] (1) and [Cu(Hpydco)(bipy)Cl] (2) (H₂pydco = pyridine-N-oxide-2,5-dicarboxylic acid, bipy = 2,2′-bipyridine) were studied by density functional theory computations. The molecular units of each compound were optimized as neutral building blocks for their respective 3D networks (1-net and 2-net). Pertinent networks, in amount of or more than summation of binding energies of involved non-covalent forces, have been stabilized. Accordingly, the Grimme's D3 dispersion correction has been applied for accurate computation of those long-distance forces. Therefore, determination of binding energy of each involved non-covalent interaction has been calculated using B3LYP and Grimme’s DFT-D3 and QTAIM manners. The measured results of both methods interestingly are in good agreement.