Density Functional Theory Analysis of Poly Glycolic Acid with Metal Ions (Na+, K+) Interaction

Abstract

The complexation between Poly glycolic acid (PGA) and alkali metal ions (Na+ , K+ ) have been studied using B3LYP/6-311++G** method. The binding site of metal ion interaction on PGA is carbonyl oxygen. Both metal ions form bidendate complexation with PGA. Further, it can be noted that the PGA with K+ complex is more stable than the PGA with Na+ complex. The binding affinities (ΔH), basicity (ΔG) and the complexation entropies (ΔS) of all the studied systems are calculated. The interaction energy is maximum in PGA-Na+ than the PGA-K + complex. This is due to more charge transfer taking place between PGA and Na. The stability of the complex is studied by the chemical hardness value. The condensed Fukui functions are calculated and are used to predict the favourable reactive site