Abstract
A method has been developed for the theoretical calculation of stability constants for transitionmetal complexes proceeding from molecular properties. An analytical form of the cation-ligand interaction potential including the partial bond covalence has been developed. The potential is expressed through molecular parameters and a covalence parameter; the latter may be determined from experimentally measured or theoretically calculated gas-phase data. The stability constants have been calculated for 1: 1 complexes of divalent metal cations with hydroxide anion, acetic, glycolic, and lactic acid anions, and ammonia in aqueous solutions. The covalence parameters have been calculated for the bonds of metal cations with O-and N-donor ligands.
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