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

Abstract

The polynuclear alanine hydroximate metallamacrocyclic complex Nd(C8H7NO4)(H2O)[15-MCCu(II)Alaha-5](CH3COO) with the axial 3-hydroxy-4-pyridinone ligand is synthesized for the first timefrom the (3-hydroxy-2-methyl-4-oxo-4H-pyridin-1-yl) acetate ligand. The X-ray diffraction (XRD) (CIFfile CCDC no. 2242224) and quantum chemical methods show that the interaction of ligand L with the Nd3+ion retained due to ionic bonds with the oxygen atoms in the copper-containing metallamacrocyclic matrixresults in the formation of axial bonds (having a covalent contribution) between Nd3+ and the dioxolene fragmentof the pyridinone ligand. In topological and energy characteristics, these axial bond approach the bondsof Cu2+ with the amine nitrogen atoms of the alanine hydroximate metallamacrocycle.