A theoretical study for 1:2 complexes of paramagnetic ion and organic radicals were carried out. The density functional theory (DFT) technique was used with the B3LYP functional employing the LEE-Yang-Parr correlation functional in conjunction with a hybrid exchange functional. Calculations presented revealed that pyridine ligands bearing organic radicals not at 3- but 4- position should be employed for the design and the construction of a super high-spin complex by Cu(hfac)2with a strong intramolecular ferromagnetic coupling.
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