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Updated: Jul 16, 2025
Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
A new approach to study semi-coordination using two 2-methyl-5-nitroimidazole copper(ii) complexes of biological
Lucas G Fachini1, Gabriel B Baptistella1, Kahoana Postal1
1Departamento de Química, UFPR Curitiba PR Brazil edulsa@ufpr.br +55 41 3361 3300.
Abstract:
Two novel copper(ii) complexes [Cu(2mni)2(H2O)2](NO3)2·2H2O (1) and [Cu(2mni)2(NO3)2] (2), where 2mni is 2-methyl-5-nitroimidazole, were prepared and characterized in the solid state using single-crystal and powder X-ray diffraction analyses, EPR, electronic and vibrational spectroscopies (FTIR and Raman), and thermogravimetric methods. Both products present an elongated distorted octahedral geometry with axial Cu-O bond lengths of 2.606(14) and 2.593(15) Å, indicating semi-coordination. Density functional theory (DFT) calculations at the B3LYP/LANL2DZ theory level were used to study the electronic properties of 1 and 2. The Independent Gradient Model (IGM) was employed to determine the Intrinsic Bond Strength Index (IBSI) of the semi-coordination and to plot δg isosurfaces for the electronic sharing between the metal center and ligands. A moderate to weak antibacterial activity against Escherichia coli cultures was found for 1 with a 50% growth inhibition (GI50) value of 0.25 mmol L-1. To the best of our knowledge, this is the first time that the semi-coordination analysis using IGM was carried out for a copper(ii) complex with axial elongation, finding a good correlation between the bond length and the IBSI, and the study was extended for a series of analogous complexes described in the literature.
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