Theoretical analysis of magnetic and electric hyperfine interactions on 1H and 2H nuclei of bis(acetylacetonato) copper (II)

The INDO method has been used in calculating the tensors of hyperfine structure and the electric field gradient on the ¹H and ²H nuclei in Cu(acac)₂. The procedure used in calculating the magnetic resonance parameters (MRPs) is based on an accounting for one-center and two-center Coulomb integrals of dipole-dipole interaction. The influence of out-of-plane step distortion of the complex on the MRPs is examined critically.Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 24, No. 2, pp. 149–155, March–April, 1988.The authors wish to express their appreciation to P. V. Schastnev and S. A. Mustafaev for valuable discussion and for assistance in the work.