Theoretical studies on organic transition-metal complexes-I. Parameterization and calibration of an extended CNDO/2 method for the calculation of stability constants

An extended CNDO/2 method has been developed for the calculation of stability constants of organic transition-metal complexes. An atom parameterization scheme is described for Mn to Zn using Slater exponents which is found to give a reasonable correlation with the ionization potential of the respective metal. The corresponding bonding parameters have been evaluated by initially deriving the best correlation between the calculated and experimental stability constants of a series of substituted copper bis(salicylaldehydes) and then relating these values to the other transition metals using the bond dissociation energies of simple diatomics as the essential criteria. © 1987.