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Updated: Feb 23, 2026
Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
Synthesis, X-ray Structural Characterization, and DFT Calculations of Binuclear Mixed-ligand Copper(II) Complexes
Abstract:
The dinuclear Cu(II) complexes [Cu(en)(MAA)(μ-CH3COO)]2 (1) and [Cu(pn)(MAA)(μ-CH3COO)]2 (2) where MAA, en and pn are methacrylate, ethylendiamine and 1,3-propylendiamine, respectively, have been synthesized and characterized by elemental analysis, FT-IR and UV-Vis spectroscopy. The structures of the complexes have been determined by single-crystal X-ray diffraction analyses. In the dinuclear complexes 1 and 2 the two copper centers are five-coordinated and exhibit distorted square pyramidal geometries. The theoretical geometries of the studied compounds have been calculated by means of density functional theory (DFT) at the B3LYP/6-311+G(d,p)/LanL2DZ level considering effective core potential (ECP).
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