Abstract
The process of solution-phase formation of the CuII–YIII 15-metallacrown-5 complexes bearing the glycinehydroximate ligands has been for the first time investigated by methods of quantum chemistry. The DFT modeling at the B3LYP/DGDZVP (PCM) level was carried out for mono-, bi-, and tri-nuclear copper(II) complexes and also for heteronuclear CuII–YIII derivatives as the metallamacrocycle precursors. The dependence of relative stability of these complexes on the CuII and YIII coordination surroundings and also on the mutual positions of ligands was found. The structural (variations of interatomic distances and valence angles), electronic (changes in the atomic charges and electron density), and thermodynamical (enthalpies and Gibbs free energies) regularities of 15-metallacrown-5 formation were revealed. The key role of YIII cation was established for the process of formation of the polynuclear metallamacrocyclic compound (15-metallacrown-5).
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