Kovács Attila
Joint Research Centre, European Commission, Postfach 2340, D-76125 Karlsruhe, Germany.
ACS Omega. 2020 Oct 6;5(41):26431-26440. doi: 10.1021/acsomega.0c02873. eCollection 2020 Oct 20.
The complex formation of actinium (Ac) and californium (Cf) ions with macropa (a promising ligand for medical applications, e.g., in targeted α therapy) has been studied by means of density functional theory (DFT) calculations. This work is focused on the structural and bonding properties, the latter on the basis of charge transfer data and topological properties of the electron density distribution. The effect of water solvent on the energetics has been investigated using the SMD model. A comparative analysis with the related properties of two representative lanthanide (La, Lu) complexes has been performed.
利用密度泛函理论（DFT）计算研究了锕（Ac）和锎（Cf）离子与大环配体（一种在医学应用中有前景的配体，例如在靶向α治疗中）的络合物形成。这项工作聚焦于结构和键合性质，后者基于电荷转移数据和电子密度分布的拓扑性质。使用SMD模型研究了水溶剂对能量学的影响。对两种代表性镧系元素（La、Lu）络合物的相关性质进行了对比分析。
