Quantum-chemical calculations reveal complex stability and ligand influence in lanthanoid compounds, suggesting new pathways for material design.
The aim of this study is to perform quantum-chemical modeling of mixed-ligand complexes of trivalent lanthanoid ions (Ln³⁺) involving primary ligands — 2-amino-1-methylbenzimidazole (MAB) and 2-phenylmethyl-1H-benzimidazole (FAB), as well as additional ligands — diethyldithiocarbamate (DEDTK), benzohydroxamic acid (BGK), and potassium diisopropyldithiophosphate (DiPDTP). Quantum-chemical calculations were carried out using semi-empirical methods within the PM3 and PM6 approaches, implemented in the BIOVIA Materials Studio (Accelrys Studio 2017) software package. The obtained data made it possible to determine the influence of the nature of the mixed ligands on the coordination behavior of lanthanoids and the stability of the corresponding complexes.
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Ruzieva et al. (2025) studied this question.
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