Specific Features of Binding Bioactive Organic Molecules with the Metallic Matrix of Heteronuclear 3d-4f Structures Containing Soft and Hard Metallocenters Using the Nd(III)–Cu(II) Complex as an Example

The polynuclear alanine hydroximate metallamacrocyclic complex Nd(C 8 H 7 NO 4 )(H 2 O)[15-MC Cu(II)Alaha -5](CH 3 COO) with the axial 3-hydroxy-4-pyridinone ligand is synthesized for the first time from the (3-hydroxy-2-methyl-4-oxo-4 H -pyridin-1-yl) acetate ligand. The X-ray diffraction (XRD) (CIF file CCDC no. 2242224) and quantum chemical methods show that the interaction of ligand L with the Nd 3+ ion retained due to ionic bonds with the oxygen atoms in the copper-containing metallamacrocyclic matrix results in the formation of axial bonds (having a covalent contribution) between Nd 3+ and the dioxolene fragment of the pyridinone ligand. In topological and energy characteristics, these axial bond approach the bonds of Cu 2+ with the amine nitrogen atoms of the alanine hydroximate metallamacrocycle.