Adsorption of the astatine species on a gold surface: A relativistic density functional theory study

Gold Nanostars: A Novel Platform for Developing 211At-Labeled Agents for Targeted Alpha-Particle Therapy

“…The observed high in vivo stability of 211 At labeled GNS can be explained by the strong chemical bond formed between At and Au. 26 The calculated bond energy was reported to be 130 kJ/mol and the oxidation state for 211 At for binding to Au was considered to be −1. 26 Our radiolabeling results are consistent with this; in the presence of a reducing agent, ascorbic acid, 211 At labeling of GNS increased, while in the presence of an oxidizing agent, NCS, 211 At labeling of GNS decreased, indicating that the oxidization state of At on GNS is −1.…”

“…26 The calculated bond energy was reported to be 130 kJ/mol and the oxidation state for 211 At for binding to Au was considered to be −1. 26 Our radiolabeling results are consistent with this; in the presence of a reducing agent, ascorbic acid, 211 At labeling of GNS increased, while in the presence of an oxidizing agent, NCS, 211 At labeling of GNS decreased, indicating that the oxidization state of At on GNS is −1. We plan to perform mechanistic studies to better understand our 7302 in vivo experimental data in the near future using approaches similar to those used by Teze et al 6 The in vivo stability of the 211 At-labeled TAT agent is critical because dissociated 211 At can result in off-targeted toxicity and decrease the radiation dose delivered to the tumor.…”

Investigating the Heaviest Halogen: Lessons Learned from Modeling the Electronic Structure of Astatine's Small Molecules

“…Our reference RDFT calculations employ the PBE0 15,16 XCF approximation, which is (almost) free of empirically fitted parameters and has already demonstrated its reliability in heavy-and superheavy-element molecular modeling. 23,24,52,53 Based on the R e for each molecule, we generate a set of internuclear separations to model the potential energy surface within a ±0.5 Å range of R e with a 0.1 Å step. We also utilize these grids for scanning the energy curves with coupled-cluster and RDFT methods.…”

“…and characterization based on its interaction with a gold surface. 23,24 Finally, the AtO + molecular cation's chemistry plays a key role in understanding astatine's behavior in common solvents. 25,26 2 Computational details…”

Accelerator Production of the Medical Isotope 211At and Monoclonal Antibody Labeling

“…根据 Serov 等 [38] 的报 道, HAtO、 AtO 2 、 At 的挥发焓各有不同, 如表 4 所示. 而 由 Demidov 等 [40] 给出的吸附焓的理论值计算得到 HAtO 和 At 挥发焓的理论值分别为(74±12) kJ/mol、 (111±12) kJ/mol, 同样表明相同温度下 HAtO 比 At 更容易挥发.…”