Estimation of stability constants of coordination compounds using models based on topological indices

Abstract

The principal aim of our research was to develop theoretical models for estimating stability constants of coordination compounds, focusing on chelates of heavy metals, Cu(II) and Ni(II), with bioligands (amines, amino acids and peptides). We tried to solve the problem using graph-theoretical models. We also encountered a specific problem for coordination compounds - the choice of the constitutional formula, that is graph, of the complex species.