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Pursuit of Record Breaking Energy Barriers: A Study of Magnetic Axiality in Diamide Ligated DyIII Single-Molecule Magnets.
Harriman, Katie L M; Brosmer, Jonathan L; Ungur, Liviu; Diaconescu, Paula L; Murugesu, Muralee.
Afiliação
  • Harriman KL; Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa, Ontatio K1N 6N5, Canada.
  • Brosmer JL; Department of Chemistry and Biochemistry, University of California, Los Angeles , Los Angeles, California 90095, United States.
  • Ungur L; Theory of Nanomaterials Group and INPAC - Institute of Nanoscale Physics and Chemistry, Katholieke, Universiteit Leuven , Celestijnenlaan 200F, 3001 Leuven, Belgium.
  • Diaconescu PL; Theoretical Chemistry, Lund University , Getingevagen 60, 22100 Lund, Sweden.
  • Murugesu M; Department of Chemistry and Biochemistry, University of California, Los Angeles , Los Angeles, California 90095, United States.
J Am Chem Soc ; 139(4): 1420-1423, 2017 02 01.
Article em En | MEDLINE | ID: mdl-28075128
DyIII single-ion magnets (SIMs) with strong axial donors and weak equatorial ligands are attractive model systems with which to harness the maximum magnetic anisotropy of DyIII ions. Utilizing a rigid ferrocene diamide ligand (NNTBS), a DyIII SIM, (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.

Texto completo: 1 Base de dados: MEDLINE Idioma: En Revista: J Am Chem Soc Ano de publicação: 2017 Tipo de documento: Article País de afiliação: Canadá

Texto completo: 1 Base de dados: MEDLINE Idioma: En Revista: J Am Chem Soc Ano de publicação: 2017 Tipo de documento: Article País de afiliação: Canadá