Evaluating and understanding the affinity of metal ions to water and ammonia using density functional theory calculation

Abstract

Affinity, which is the essential attribute of metal ions, is very important to their physical and chemical properties. To make quantitative description and deep understanding on the affinity, fourteen metal ions were considered, and two representative ligands (H2O and NH3) were selected. Five types of energy of five models have been calculated using the density functional theory. Then, the results have been applied to quantify the affinity and describe its evolution in the ligand exchange process. Three aspects, energy decomposition analysis, natural bond orbital analysis, and information-theoretic approach in density functional reactivity theory, have been considered to understand the affinity.