| Literature DB >> 28075128 |
Katie L M Harriman1, Jonathan L Brosmer2, Liviu Ungur3,4, Paula L Diaconescu2, Muralee Murugesu1.
Abstract
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.Entities:
Year: 2017 PMID: 28075128 DOI: 10.1021/jacs.6b12374
Source DB: PubMed Journal: J Am Chem Soc ISSN: 0002-7863 Impact factor: 15.419