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Rational Design of Lanthanoid Single‐Ion Magnets: Predictive Power of the Theoretical Models
Author(s) -
Baldoví José J.,
Duan Yan,
Morales Roser,
GaitaAriño Alejandro,
Ruiz Eliseo,
Coronado Eugenio
Publication year - 2016
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201601741
Subject(s) - lanthanide , magnet , ab initio , ion , ab initio quantum chemistry methods , chemistry , materials science , physics , molecule , quantum mechanics , organic chemistry
We report two new single‐ion magnets (SIMs) of a family of oxydiacetate lanthanide complexes with D 3 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.