A search for a DFT functional for actinide compounds

Mitrofanov, Artem; Andreadi, Nikolai; Korolev, Vadim V.; Kalmykov, Stepan N.

doi:10.1063/5.0067631

Cited by 8 publications

(1 citation statement)

References 28 publications

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“…All the calculations were performed at the DFT , level of theory with hybrid density functional PBE0 for La 3+ and relPBE0 for Ac 3+ with the dispersion correction D4 for La 3+ calculation. The calculation with La 3+ included effective core potentials .…”

Section: Methodsmentioning

confidence: 99%

Insights into Actinium Complexes with Tetraacetates─AcBATA versus AcDOTA: Thermodynamic, Structural, and Labeling Properties

Matazova,

Egorova,

Zubenko

et al. 2023

Inorg. Chem.

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In the current research, we conducted a comparative study of the Ac 3+ complex with H 4 DOTA and H 4 BATA. The stability constants of the [AcBATA] − and [AcDOTA] − complexes were studied directly by extraction methods. We discovered that the thermodynamic properties of the [AcBATA] − complex are superior to those of [AcDOTA] − . Moreover, the fast kinetics of H 4 BATA complexation with Ac 3+ during the radiolabeling experiment was observed already at room temperature. Ac 3+ was placed inside the macrocyclic cavity of the [AcBATA] − complex, preventing the release of the cation. According to DFT studies, two possible conformations were found, where two pendant arms coordinate with the metal cation on one side of the azacrown cavity and two on the other side, or three pendant arms are located on one side and one on the other. Finally, high inertness in vitro and in vivo of [AcBATA] − was discovered, making the H 4 BATA ligand highly preferable for application as a component of actinium-based radiopharmaceuticals.

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