title: Pursuit of Record Breaking Energy Barriers: A Study of Magnetic Axiality in Diamide Ligated DyIIISingle-Molecule Magnets.
abstract: DyIIIsingle-ion magnets (SIMs) with strong axial donors and weak equatorial ligands are attractive model systems with which to harness the maximum magnetic anisotropy of DyIIIions. Utilizing a rigid ferrocene diamide ligand (NNTBS), a DyIIISIM, (NNTBS)DyI(THF)2, 1-Dy (NNTBS= fc(NHSitBuMe2)2, fc = 1,1'-ferrocenediyl), composed of a near linear arrangement of donor atoms, exhibits a large energy barrier to spin reversal (770.8 K) and magnetic blocking (14 K). The effects of the transverse ligands on the magnetic and electronic structure of 1-Dy were investigated through ab initio methods, eliciting significant magnetic axiality, even in the fourth Kramers doublet, thus demonstrating the potential of rigid diamide ligands in the design of new SIMs with defined magnetic axiality.
authors.affiliation: Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Ontatio K1N 6N5, Canada.
authors.forename: Katie L M
authors.initials: KL
authors.lastname: Harriman
authors.affiliation: Department of Chemistry and Biochemistry, University of California, Los Angeles , Los Angeles, California 90095, United States.
authors.forename: Jonathan L
authors.initials: JL
authors.lastname: Brosmer
authors.affiliation: Theory of Nanomaterials Group and INPAC - Institute of Nanoscale Physics and Chemistry, Katholieke, Universiteit Leuven , Celestijnenlaan 200F, 3001 Leuven, Belgium.|Theoretical Chemistry, Lund University , Getingevagen 60, 22100 Lund, Sweden.
authors.forename: Liviu
authors.initials: L
authors.lastname: Ungur
authors.affiliation: Department of Chemistry and Biochemistry, University of California, Los Angeles , Los Angeles, California 90095, United States.
authors.forename: Paula L
authors.identifier: 0000-0003-2732-4155
authors.initials: PL
authors.lastname: Diaconescu
authors.affiliation: Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Ontatio K1N 6N5, Canada.
authors.forename: Muralee
authors.identifier: 0000-0002-5123-374X
authors.initials: M
authors.lastname: Murugesu