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

M. A. Katkova; Каткова М. А.; G. Yu. Zhigulin; Жигулин Г. Ю.; E. V. Baranov; Баранов Е. В.; G. S. Zabrodina; Забродина Г. С.; M. S. Muravyeva; Муравьева М. С.; S. Yu. Ketkov; Кетков С. Ю.; I. G. Fomina; Фомина И. Г.; I. L. Eremenko; Еременко И. Л.

doi:10.31857/S0132344X23600157

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

Authors: Katkova M.A.¹, Zhigulin G.Y.¹, Baranov E.V.¹, Zabrodina G.S.¹, Muravyeva M.S.¹^,2, Ketkov S.Y.¹, Fomina I.G.³, Eremenko I.L.³
Affiliations:
1. Razuvaev Institute of Organometallic Chemistry, Russian Academy of Sciences, Nizhny Novgorod, Russia
2. Privolzhsky Research Medical University, Nizhny Novgorod, Russia
3. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow, Russia
Issue: Vol 49, No 9 (2023)
Pages: 590-600
Section: Articles
URL: https://journals.rcsi.science/0132-344X/article/view/137317
DOI: https://doi.org/10.31857/S0132344X23600157
EDN: https://elibrary.ru/WBQJTM
ID: 137317

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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 time
from the (3-hydroxy-2-methyl-4-oxo-4H-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 Nd3+
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 Nd3+ and the dioxolene fragment
of the pyridinone ligand. In topological and energy characteristics, these axial bond approach the bonds
of Cu2+ with the amine nitrogen atoms of the alanine hydroximate metallamacrocycle.

Keywords

polynuclear metallamacrocyclic complexes, neodymium(III), copper(II), 3-hydroxy-4-pyridinone, molecular structure, XRD, DFT calculations

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