Determination of the solution structures of melamine-based bis- and tris-macrocyclic ligand copper(ll) complexes

A combination of molecular mechanics (MM), electron paramagnetic resonance spectrosocpy (EPR) and spectra simulation (MM-EPR) are used to determine the solution structures of di- and tri-nuclear copper(ll) complexes of melamine-based oligomacrocyclic ligands. The spin Hamiltonian parameters of the mononuclear, melamine-appended macrocyclic ligand copper(II) complex are determined by EPR spectroscopy and were also studied with DFT methods.