The structural and bonding properties of Bi and Ac complexes with cyclen-based chelating ligands have been studied using relativistic DFT calculations in conjunction with TZ2P all-electron basis sets. Beside the parent cyclen the study has covered its extensions with pyridine-type (Lpy), carboxylate (DOTA, DOTPA), picolinate (MeDO2PA) and phosphonate (DOTMP) pendant arms. The effect of the cyclen ring size has been probed by increasing it from [12]aneN4 to [16]aneN4. Additional extensions in the DOTA complexes included the H2O ligand at the 9th coordination site as well as the p-SCN-Bn substituent (popular linker to the targeting vector). The study is focussed on the complex stability, nature of bonding and the difference between Ac and Bi. The metal-ligand interactions have been analysed by the Extended Transition State method combined with Natural Orbitals of Chemical Valence theory and Quantum Theory of Atoms in Molecules models.
KOVACS Attila;
VARGA Zoltán;
2021-10-01
SPRINGER/PLENUM PUBLISHERS
JRC125363
1040-0400 (online),
https://doi.org/10.1007/s11224-021-01816-9,
https://publications.jrc.ec.europa.eu/repository/handle/JRC125363,
10.1007/s11224-021-01816-9 (online),
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