Two pyrazolylborate dysprosium(III) and neodymium(III) single ion magnets modeled by a Radial Effective Charge approach

A Radial Effective Charge model based on a point charge approach is applied in order to study the magnetic behavior of two lanthanoid single ion magnets coordinated by pyrazole-based ligands that produce a D-3h crystal field. We obtain the lowest-lying magnetic levels and the associated wave functions of Dy(H(2)BPz(2)(Me2))(3) (1), and the tricapped NdTp(3) (2), where H(2)BPz(2)(Me2) = dihydrobis(dimenthylpyrazolyl)borate and Tp = trispyrazolylborate. Results support the observed SMM behavior. (C) 2013 Elsevier Ltd. All rights reserved.