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Rational Design of Lanthanoid Single-Ion Magnets: Predictive Power of the Theoretical Models.
Chemistry ; 22(38): 13532-9, 2016 Sep 12.
Artigo em Inglês | MEDLINE | ID: mdl-27465352
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.

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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Aspecto clínico: Predição / Prognóstico Idioma: Inglês Revista: Chemistry Assunto da revista: Química Ano de publicação: 2016 Tipo de documento: Artigo País de afiliação: Espanha