Magnetic properties of Cu(II) bischelate complexes with 3-imidazoline nitroxides. 1. Anab initio analysis of spin density delocalization channels |
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Authors: | R N Musin I V Ovcharenko L Ohrström P Rey |
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Affiliation: | 1. Institute of Chemical Kinetics and Combustion, Siberian Branch, Russian Academy of Sciences, USSR 2. Chalmers Technological University, G?theburg, Sweden 3. Nuclear Research Center, Grenoble, France
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Abstract: | 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 π- and Σ-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.
Translated fromZhurnal Strukturnoi Khimii, Vol. 38, No. 5, pp. 840–849, September-October, 1997. |
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