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Here we reported the deuteration of the metal‐binding equatorial water molecules in a reported HoIII single‐molecule magnet (SMM) with pentagonal‐bipyramidal geometry, from [Ho(CyPh2PO)2(H2O)5]3+ to [Ho(CyPh2PO)2(D2O)5]3+. The hyperfine structures originating from the nuclear spin of 165HoIII can be clearly observed. Moreover, the resulting magnetization dynamics revealed the switch of the relative relaxation rates for the two isotope‐isomorphic complexes—respectively faster/slower at low/high temperature. The noticeable isotope effect arises from not only the paramagnetic metal center but also the diamagnetic ligands, which can be explained by the ab initio calculated tunnel splitting and the involvement of the super‐hyperfine interaction related to the difference in the nuclear spin number of protium (1H, I=1/2) and deuterium (2H, I=1). [ABSTRACT FROM AUTHOR]

Keywords: hyperfine interaction; isotope effect; magnetization dynamics; single-molecule magnets; super-hyperfine interaction EN hyperfine interaction isotope effect magnetization dynamics single-molecule magnets super-hyperfine interaction 27074 27074 1 12/15/21 20211220 NES 211220 B Das Zusammenwirken b von kernspingetriebener Relaxation und den Liganden in Lanthanoid-Einzelmolekülmagneten (SMMs) ist nicht vollständig geklärt. Hyperfine interaction, isotope effect, magnetization dynamics, single-molecule magnets, super-hyperfine interaction Innentitelbild: Magnetization Dynamics on Isotope-Isomorphic Holmium Single-Molecule Magnets (Angew. [Extracted from the article]