Abstract Scope |
Density Functional Method at B3LYP/SDD level has been implemented in order to study enhanced interaction with lanthanum ion (La3+) in presence of multiple molecules of chelating ligand hydroxyamide (HA) for efficient extraction of lanthanides. Geometrical analysis of optimized structure, thermochemical analysis, potential energy surface study, electron density profile determination and localized orbital locator analysis, molecular orbital analysis, density of states analysis and vibrational spectral (IR spectra) analysis of the complex consisting of one, two, three, and four hydroxyamide ligands with lanthanum have been performed. Calculated geometrical parameters, interaction energies, change in Gibb’s free energy, change in enthalpy, change in entropy, and HOMO-LUMO study indicate the formation feasibility, as well as stability of the complexes, is enhanced while a higher number of hydroxyamide ligand interact with La(III). The above study helps to analyse the interaction of lanthanum with hydroxyamide in order to design chelating extractant for efficient extraction of La(III). |