CPL - Chalmers Publication Library
| Utbildning | Forskning | Styrkeområden | Om Chalmers | In English In English Ej inloggad.

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

R. N. Musin ; I. V. Ovcharenko ; Lars Öhrström (Institutionen för oorganisk kemi) ; P. Rey
Journal of Structural Chemistry Vol. 38 (1997), 5, p. 703-710.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: crystal-structure; copper(ii); radicals

Denna post skapades 2006-08-28. Senast ändrad 2014-11-10.
CPL Pubid: 10036


Institutioner (Chalmers)

Institutionen för oorganisk kemi (1900-2003)



Chalmers infrastruktur