Enhancing Magnetic Hysteresis in Single-Molecule Magnets by Ligand Functionalization

Ke-xin Yu, Jon G.c. Kragskow, You-song Ding, Yuan-qi Zhai, Daniel Reta, Nicholas F. Chilton, Yan-zhen Zheng

Research output: Contribution to journalArticlepeer-review

82 Citations (SciVal)


Design criteria for dysprosium(III) single-molecule magnets (SMMs) with large thermal energy barriers to magnetic reversal have been established and proven, and the challenge to enhance performance is in understanding and controlling electron-vibration coupling that is the origin of magnetic reversal. We have prepared an SMM, [Dy(L)2(py)5][BPh4] 1 (HL = (S)-(-)-1-phenylethanol), based on the archetype [Dy(OtBu)2(py)5][BPh4] 2. Compounds 1 and 2 have similarly large energy barriers of Ueff = 1,130(20) cm−1 and Ueff = 1,250(10) cm−1, and yet 1 shows magnetic hysteresis at a far higher temperature of 22 K cf. TH = 4 K for 2. Ab initio calculation of the electron-vibration coupling and spin dynamics shows that substitution of the alkoxide ligand in fact enhances relaxation over the energy barrier for 1 compared with 2, in agreement with experiment, and that the higher temperature of magnetic hysteresis likely owes to reduced quantum tunneling at low temperatures.
Original languageEnglish
Pages (from-to)1777-1793
Issue number7
Publication statusPublished - 28 May 2020
Externally publishedYes


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