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Updated: May 4, 2026
Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
Selective coordination ability of sulfamethazine Schiff-base ligand towards copper(II): molecular structures,
1Chemistry Department, Faculty of Science, Cairo University, Gamaa Street, Giza 12613, Egypt.
Abstract:
In the present work, a combined experimental and theoretical study of the N-(4,6-Dimethyl-pyrimidin-2-yl)-4-[(2-hydroxy-benzylidene)amino]benzenesulfonamide ligand (H2L) and its mononuclear and magnetically diluted binuclear Cu(II) complexes has been performed using IR, TG/DTA, magnetic, EPR, and conductivity measurements. Calculated g-tensor values showed best agreement with experimental values from EPR when carried out using the MPW1PW91 functional. Coordination of H2L to a Cu(II) center, regardless of the binding site and Cu:L stoichiometry, leads to a significant decrease in the antibacterial activity compared to the free ligand as well as reference drugs in the case of Staphylococcus aureus. Structural-activity relationship suggests that ELUMO, ΔE, dipole moment, polarizability and electrophilicity index were the most significant descriptors for the correlation with the antibacterial activity.
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