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.





R. N. Musin

I. V. Ovcharenko

Lars Öhrström

Institutionen för oorganisk kemi

P. Rey

Journal of Structural Chemistry

Vol. 38 703-710