Understanding the magnetic anisotropy for linear sandwich [Er(COT)]⁺-based compounds: a theoretical investigation

Abstract

A series of linear sandwich single-ion magnets containing [Er(COT)]+ fragment were selected to probe the magneto-structural correlations using ab initio methods. For prolate shaped ErIII ion, an equatorially coordinating geometry...

Modulating Two Pairs of Chiral DyIII Enantiomers by Distinct β-Diketone Ligands to Show Giant Differences in Single-Ion Magnet Performance and Nonlinear Optical Response

“…These values are larger than the experimental ones (184.35 cm –1 for R -1-Dy and 42.64 cm –1 for R -2-Dy ), which can be ascribed to the unfavorable effects, such as anharmonic phonons, Raman magnetic relaxation, QTM, etc. on the energy barrier, thus usually resulting in a smaller experimental U eff value than the calculated one. − …”

Slow magnetic relaxation in a Dy3 triangle and a bistriangular Dy6 cluster

“…For 1 , the experimental effective energy barrier U eff is smaller than the calculated energy gap between the lowest two KDs for each of the individual Dy III fragment due to the unfavourable effects of anharmonic phonons, Raman magnetic relaxation and QTM. 70–73 For 2 , however, the ground transversal magnetic moment of 2_Dy2 as shown in Fig. 5 is large enough to induce a fast QTM at low temperature, which might be the main reason for the poor SMM behavior of 2 .…”

Terminal-fluoride-coordinated air-stable chiral dysprosium single-molecule magnets

“…S23 (ESI †) were calculated to be 328.6, 369.3, 346.9 and 334.2 cm À1 , respectively, obviously higher than their corresponding experimental values, perhaps due to the presence of anharmonic phonons and/or molecular vibration-induced underbarrier relaxations. [33][34][35][36] The largest energy gap being between the lowest two KDs in 1-Dy2 was attributed to its having the largest B(2,0) weight.…”