Influence of Structural Factors on the Magnetic Properties of the Binuclear Copper Complexes with Salicylaldehyde Hydrazone and Bis(hydrazone)-2,6-Diformylphenol: Quantum-Chemical Calculations

摘要

The structures and magnetic properties of the binuclear copper complexes of salicylaldehyde mono-and bis(hydrazone) derivatives were studied by the quantum-chemical density functional theory (B3LYP/6-31l~(++)g(d,p)) using the broken-symmetry technique. The change in the degree of deprotonation of the ligands was found to exert an insignificant effect on the magnetic properties, whereas the coordination of solvent molecules substantially weakened the antiferromagnetic interaction.