Abstract
The influence of the central donor atom of the oxydiacetate and thiodiacetate ligands (oxygen and sulphur atoms, respectively) on the thermodynamic parameters for complexation reactions of the Co2+ and Ni2+ ions has been investigated using the isothermal titration calorimetry (ITC) technique and density functional theory (DFT) computations. The polarized continuum (PCM) - solvation model was employed to describe the structural factors that govern the coordination modes of the ligands (mer or fac) in the solution. The differences in the binding enthalpies of the investigated complexes were discussed based on the results obtained both from the natural bond orbital (NBO) analysis and the second-order perturbation theory.
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