Rational Design of Lanthanoid Single-Ion Magnets: Predictive Power of the Theoretical Models

José J. Baldoví; Yan Duan; Roser Morales; Alejandro Gaita-Ariño; Eliseo Ruiz; Eugenio Coronado

doi:10.1002/chem.201601741

Rational Design of Lanthanoid Single-Ion Magnets: Predictive Power of the Theoretical Models

José J. Baldoví, Yan Duan, Roser Morales, Alejandro Gaita-Ariño, Eliseo Ruiz, Eugenio Coronado

Research output: Contribution to journal › Article › peer-review

29 Scopus citations

Abstract

We report two new single-ion magnets (SIMs) of a family of oxydiacetate lanthanide complexes with D₃symmetry 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.

Original language	English
Pages (from-to)	13532-13539
Number of pages	8
Journal	Chemistry - A European Journal
Volume	22
Issue number	38
DOIs	https://doi.org/10.1002/chem.201601741
State	Published - 12 Sep 2016
Externally published	Yes

Keywords

coordination chemistry
electronic structure
lanthanide complexes
molecular magnetism
single-ion magnets

ASJC Scopus subject areas

Catalysis
General Chemistry
Organic Chemistry

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10.1002/chem.201601741

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abstract = "We report two new single-ion magnets (SIMs) of a family of oxydiacetate lanthanide complexes with D3symmetry 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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AU - Baldoví, José J.

AU - Duan, Yan

AU - Morales, Roser

AU - Gaita-Ariño, Alejandro

AU - Ruiz, Eliseo

AU - Coronado, Eugenio

PY - 2016/9/12

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AB - We report two new single-ion magnets (SIMs) of a family of oxydiacetate lanthanide complexes with D3symmetry 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.

KW - coordination chemistry

KW - electronic structure

KW - lanthanide complexes

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Rational Design of Lanthanoid Single-Ion Magnets: Predictive Power of the Theoretical Models

Abstract

Keywords

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