title: Rational Design of Lanthanoid Single-Ion Magnets: Predictive Power of the Theoretical Models.
abstract: We report two new single-ion magnets (SIMs) of a family of oxydiacetate lanthanide complexes with D3 symmetry to test the predictive capabilities of complete active space ab initio methods (CASSCF and CASPT2) and the semiempirical radial effective charge (REC) model. Comparison of the theoretical predictions of the energy levels, wave functions and magnetic properties with detailed spectroscopic and magnetic characterisation is used to critically discuss the limitations of these theoretical approaches. The need for spectroscopic information for a reliable description of the properties of lanthanide SIMs is emphasised.
authors.affiliation: Instituto de Ciencia Molecular (ICMol), Universidad de Valencia, C/Catedrático José Beltrán 2, 46980, Paterna, Spain.
authors.forename: José J
authors.initials: JJ
authors.lastname: Baldoví
authors.affiliation: Instituto de Ciencia Molecular (ICMol), Universidad de Valencia, C/Catedrático José Beltrán 2, 46980, Paterna, Spain.
authors.forename: Yan
authors.initials: Y
authors.lastname: Duan
authors.affiliation: Departament de Química Inorgànica and, Institut de Recerca de Química Teòrica i Computacional, Universitat de Barcelona, Diagonal 645, 08028, Barcelona, Spain.
authors.forename: Roser
authors.initials: R
authors.lastname: Morales
authors.affiliation: Instituto de Ciencia Molecular (ICMol), Universidad de Valencia, C/Catedrático José Beltrán 2, 46980, Paterna, Spain.
authors.forename: Alejandro
authors.initials: A
authors.lastname: Gaita-Ariño
authors.affiliation: Departament de Química Inorgànica and, Institut de Recerca de Química Teòrica i Computacional, Universitat de Barcelona, Diagonal 645, 08028, Barcelona, Spain. eliseo.ruiz@qi.ub.es.
authors.forename: Eliseo
authors.initials: E
authors.lastname: Ruiz
authors.affiliation: Instituto de Ciencia Molecular (ICMol), Universidad de Valencia, C/Catedrático José Beltrán 2, 46980, Paterna, Spain. eugenio.coronado@uv.es.
authors.forename: Eugenio
authors.initials: E
authors.lastname: Coronado
keywords: coordination chemistry; electronic structure; lanthanide complexes; molecular magnetism; single-ion magnets