@article{f3673b4a52b2465aa07f635150c45927,
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 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.",
keywords = "coordination chemistry, electronic structure, lanthanide complexes, molecular magnetism, single-ion magnets",
author = "Baldov{\'i}, {Jos{\'e} J.} and Yan Duan and Roser Morales and Alejandro Gaita-Ari{\~n}o and Eliseo Ruiz and Eugenio Coronado",
note = "Funding Information: This work was funded by the EU (ERC Advanced Grant SPINMOL and ERC Consolidator Grant DECRESIM), the Spanish MINECO (MAT2014-56143-R, CTQ2014-52758-P, CTQ2011-23861-C02-01, CTQ2015-64579-C3-1-P and ?Unidad de Excelencia Mar?a de Maeztu? MDM-2015-0538 granted to ICMol), and the Generalitat Valenciana (Prometeo and ISIC Programmes of excellence). A.G.-A. acknowledges funding by the MINECO (Ram?n y Cajal contract). J.J.B. thanks the Spanish MECD for an FPU predoctoral grant. E.C. and J.J.B. acknowledge the Blaise Pascal International Chair for financial support. We also acknowledge J. M. Mart?nez-Agudo (University of Valencia) for his help with the magnetic measurements. E.R. thanks the Generalitat de Catalunya for an ICREA Academia grant. We are thankful for the computer time and facilities provided by Consorci de Serveis Universitaris de Catalunya (CSUC). Funding Information: This work was funded by the EU (ERC Advanced Grant SPINMOL and ERC Consolidator Grant DECRESIM), the Spanish MINECO (MAT2014-56143-R, CTQ2014-52758-P, CTQ2011-23861-C02-01, CTQ2015-64579-C3-1-P and “Unidad de Excelencia Mar{\'i}a de Maeztu” MDM-2015-0538 granted to ICMol), and the Generalitat Valenciana (Prometeo and ISIC Programmes of excellence). A.G.-A. acknowledges funding by the MINECO (Ram{\'o}n y Cajal contract). J.J.B. thanks the Spanish MECD for an FPU predoctoral grant. E.C. and J.J.B. acknowledge the Blaise Pascal International Chair for financial support. We also acknowledge J. M. Mart{\'i}nez-Agudo (University of Valencia) for his help with the magnetic measurements. E.R. thanks the Generalitat de Catalunya for an ICREA Academia grant. We are thankful for the computer time and facilities provided by Consorci de Serveis Universitaris de Catalunya (CSUC). Publisher Copyright: {\textcopyright} 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim",
year = "2016",
month = sep,
day = "12",
doi = "10.1002/chem.201601741",
language = "English",
volume = "22",
pages = "13532--13539",
journal = "Chemistry - A European Journal",
issn = "0947-6539",
publisher = "Wiley-VCH Verlag",
number = "38",
}