DFT investigation for 1:2 complexes of bis(hexafluoroacetylacetonato)copper(II) coordinated with 4-(N-tert-butyl-N-oxyamino)pyridine

With the aim to explore the nature of interaction between organic radicals and paramagnetic ion, unrestricted density functional theory (UDFT) and restricted open shell DFT (RO-DFT) calculations using 6-31G(d) and LANL2DZ basis sets have been performed on the 1:2 complexes of bis(hexafluoroacetylacetonato)copper coordinated with 4-(N-tert-butyl-N-oxyamino)pyridine, complex 1. Structural data revealed by X-ray crystal analysis are used. It is found that the calculated results depend on the selected functionals, model orientation, basis set form and symmetry constraint. The proper chemical models for investigated system are RO-B3LYP, RO-BLYP, RO-PBE, and RO-PBE0.