Abstract
The experimental protonation and complex formation equilibrium constants of ligands (ninhydrin (NHN) and glycine (Gly)) with trivalent (iron(III), aluminium(III), and chromium (III)), divalent (copper(II), cobalt (II), nickel(II), strontium(II), manganese(II), and mercury(II)) and monovalent silver(I) metal ions have been investigated at 310.15 K in water solutions at ionic strength of 13.60 g . dm(-3) NaNO3 using pH-potentiometric, UV-visible spectrophotometric, and cyclic voltammetry techniques, and by means of Hyperquad 2008 estimation model program. Also, the dissociation constants of NHN and the equilibrium constants of its binary complexes and ternary complexes with the studied metal ions in 13.60 g.dm(-3) NaNO3 water solutions were observed at different temperatures such as (298.15, 310.15, 318.15 and 328.15) K. The theoretical calculations of overall protonation and stability constants of the metal ion-ninhydrin complex species in aqueous solutions were predicted as the free energy change associated with the ninhydrin protonation, and metal ion - ninhydrin - glycine complex formation equilibria using ab initio and density function theory calculations by applying Gaussian 09 software molecular modelling. The convention of the experimental Potentiometry/Spectrophotometry techniques and theoretical calculations provide a complete picture of the microscopic equilibria of the studied metal ions - ninhydrin - glycine systems. Precisely, this theoretical predication could be useful to control the most real protonation constants of ninhydrin and glycine ligands in which the binding sites change due to the ligand protonation/ deprotonation equilibria. Also, the complexing capacities of different metal ions towards ninhydrin and glycine in solutions were evaluated and discussed. From the determined experimental stability constants of different metal complex species, the concentration distribution diagrams of the various metal ions - ninhydrin - glycine complex species in solutions were estimated using HySS 2009 software. (C) 2017 Elsevier Ltd.