Study of the electron paramagnetic resonance spectra of Zn(antipyrine)2(NO3)2:VO2+

In this work, a full ligand-field energy matrix (10 x 10) diagonalization treatment for 3d(1) ions in tetragonal symmetry is developed on the basis of the two-s.o.-coupling-parameter model. Spin Hamiltonian parameters (g factors g(parallel to) g(perpendicular to) and hyperfine structure constants A(parallel to) A(perpendicular to)) of the tetragonal V-4 center in Zn(antipyrine)(2)(NO3)(2) are calculated from the complete energy matrix diagonalization method and the perturbation theory method. The calculated results from both methods are not only close to each other but also in good agreement with the experimental values. Furthermore, the compressed defect structure of V4+ center is discussed. (C) 2010 Elsevier B.V. All rights reserved.