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

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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.

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Authors and Affiliations

  1. Institute of Chemical Kinetics and Combustion, Siberian Branch, Russian Academy of Sciences, USSR

    R. N. Musin, I. V. Ovcharenko, L. Ohrström & P. Rey

  2. Chalmers Technological University, Götheburg, Sweden

    R. N. Musin, I. V. Ovcharenko, L. Ohrström & P. Rey

  3. Nuclear Research Center, Grenoble, France

    R. N. Musin, I. V. Ovcharenko, L. Ohrström & P. Rey

Authors
  1. R. N. Musin
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  2. I. V. Ovcharenko
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  3. L. Ohrström
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  4. P. Rey
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Additional information

Translated fromZhurnal Strukturnoi Khimii, Vol. 38, No. 5, pp. 840–849, September-October, 1997.

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Musin, R.N., Ovcharenko, I.V., Ohrström, L. et al. Magnetic properties of Cu(II) bischelate complexes with 3-imidazoline nitroxides. 1. Anab initio analysis of spin density delocalization channels. J Struct Chem 38, 703–710 (1997). https://doi.org/10.1007/BF02763881

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  • DOI: https://doi.org/10.1007/BF02763881

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