Stabilization of hydrated Ac^III cation: the role of superatom states in actinium-water bonding.

ABSTRACT: ²²⁵Ac-based radiopharmaceuticals have the potential to become invaluable in designated cancer therapy. However, the limited understanding of the solution chemistry and bonding properties of actinium has hindered the development of existing and emerging targeted radiotherapeutics, which also poses a significant challenge in the discovery of new agents. Herein, we report the geometric and electronic structural properties of hydrated Ac^III cations in the [Ac^III(H₂O) _n ]³⁺ (n = 4-11) complexes in aqueous solution and gas-phase using density functional theory. We found that nine water molecules coordinated to the Ac^III cation is the most stable complex due to an enhanced hydration Gibbs free energy. This

SUBMITTER: Gao Y 

PROVIDER: S-EPMC8179294 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature