An experimental validated computational method to study the mixed-ligands complexes of Cd with 4,4,4-trifluoro-1-(2-naphthyl)-1,3-butanedione & some amino acids

Abstract

Various applications of β-diketone family in Pharmaceuticals and catalysis field create the interest to study its metal complexes. Herein an experimental study of Cd(II) with some amino acids and 4,4,4,-trifluoro-1-(2-naphthyl)-1,3-butanedione at dropping mercury electrode has been carried out as [Cd(X)(Y)]. The neutral and charged complexes of dione and amino acids respectively were studied both experimentally and theoretically. The stability constants were determined first by DeFord and Hume method and then evaluated by Schaap and McMaster method to validate the experimental results.The relative stability of the ternary complexes was compared with the binary ones considering the values of Δlog K and log χ. DFT calculations have been reported for various geometries and cross validated with the experimental results and found that neutral [Cd(X)(Y)] complexes were more stable than charged [Cd(X)2(Y)]−1 and [Cd(X)(Y)2]−1 complexes.