New program for computation of the thermodynamic, spectral, and NMR relaxation parameters of coordination compounds in complex systems

Abstract

A new approach providing a direct calculations of equilibrium constants, parameters of the chemical exchange reactions, and spectral characteristics of complexes on the basis of data of several methods including pH-potentiometry, multi-wavelength electronic spectroscopy, and NMR relaxation within a single computer program was proposed and realized in the program STALABS. Application of the STALABS program has been demonstrated on the example of investigation of the complex nickel(II) - L-histidine system by joint usage of the above three methods.