Stability Series for the Complexation of Six Key Siderophore Functional Groups with Uranyl Using Density Functional Theory.

Determining stability constants of uranyl complexes with the principal functional groups in siderophores and identifying stability series is of great importance to predict which siderophore classes preferentially bind to U and, hence, impact uranium speciation in the environment. It also helps to develop resins for scavenging U from aqueous solutions. Here, we apply a recently developed computational approach to calculate log β values for a set of geochemically relevant uranium organometallic complexes using Density Functional Theory (DFT).