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Journal of Structural Chemistry

, Volume 38, Issue 5, pp 703–710 | Cite as

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

  • R. N. Musin
  • I. V. Ovcharenko
  • L. Ohrström
  • P. Rey
Article

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.

Keywords

Spin Density Unpaired Electron Paramagnetic Center Mutual Orientation Nitroxyl Group 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Plenum Publishing Corporation 1998

Authors and Affiliations

  • R. N. Musin
    • 1
    • 2
    • 3
  • I. V. Ovcharenko
    • 1
    • 2
    • 3
  • L. Ohrström
    • 1
    • 2
    • 3
  • P. Rey
    • 1
    • 2
    • 3
  1. 1.Institute of Chemical Kinetics and Combustion, Siberian BranchRussian Academy of SciencesUSSR
  2. 2.Chalmers Technological UniversityGötheburgSweden
  3. 3.Nuclear Research CenterGrenobleFrance

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