Magnetic properties of Cu(II) bischelate complexes with 3-imidazoline nitroxides. 1. An ab initio analysis of spin density delocalization channels

Artikel i vetenskaplig tidskrift, 1997

Spin density redistribution between the paramagnetic centers CU2+, N-O, and N'-O' of bischelate complexes CuL2 of the copper ion with enaminoketone 3-imidazoline nitroxides (L) are investigated using an ab initio RHF (restricted Hartree-Fock) approach. The most important channels of unpaired electron delocalization over the systems of pi- and sigma-bonds in such complexes are revealed. The conformation dependence of spin density localized on paramagnetic centers and delocalized due to a distortion of the structure of the environment of the CU2+ ion from square planar to tetrahedral is analyzed and explained.