Abstract
The magnetic properties of the azide copper complex [Cu2(dpyam)2(μ1,1-N3)2(O2CCH3)2] were studied using the density functional theory-broken symmetry methodology under different functional methods and basis sets. The magnetic coupling constant between paramagnetic centres was calculated as 36.75 cm−1, which agreed with the experimental value of 31.9 cm−1. Accordingly, the calculations at the B3LYP/def2-TZVP level could describe the magnetic properties of the azide copper complex accurately. To study thoroughly the effect of carboxylic acid auxiliary ligands in azido-Cu(II) systems, acetas were deleted from the auxiliary ligands(1) and replaced by H2O-(2), HCOO-(3), CH3COO-(4), C2H5COO-(5), and C6H5COO-(6), yielding six research models. With the increased electron donating effect on carboxylic acid substituents, the ferromagnetic interaction between the paramagnetic centres was enhanced, whereas the contribution of the antiferromagnetic interaction was reduced. The parameters ρHS2-ρBS2,Sab2, and (ε1-ε2)2 can be extended to other binuclear complexes for the study of magneto-structural correlation.
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