Theoretical computation of interaction parameters for the complexation of GSH with Pr(III) and Mg(II) in solution: Analysis of their reaction dynamics and thermodynamic characters

Abstract

The current research focuses on the computation of absorption spectral parameters like energy interaction parameters viz. Slater-Condon factor (Fk), Racah (Ek), Lande spin-orbit interaction (ζ4f), nephelauxetic ratio (β), bonding parameter (b1/2), per cent covalency (δ), and the intensity parameters like oscillator strength (P) and Judd-Ofelt Tλ, (λ ​= ​2,4,6) parameters, of Pr3+ ion complexes with reduced Glutathione (GSH) in the presence and absence of Mg2+ in different aqueous solutions of CH3OH, C4H8O2, CH3CN and DMF. The variations in the values of the energy interaction and intensity parameters clearly demonstrates the relative sensitivity of the 4f-4f transitions and its correlation with ligand structure and the nature of metal-ligand interaction. Further, the reaction dynamics and thermodynamic properties for the complexation of Pr3+ with glutathione and Mg2+ ligand have been investigated using different computed parameters like rate constant (k), activation energy (Ea), A (pre-exponential factor) and thermodynamic parameters, ΔH0, ΔG0 and ΔS0.