2026-10-06T12:14:11Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33210597 2026-10-01T14:51:57Z category_25267 category_25258 portal_918 item_type_3 month_year_10_2026

Data for Manuscript: How Covalency Affects Magnetic Relaxation of Actinide Single Molecule Magnets Meagan Oakley (18246466) Reece Marsden (24218232) Nicholas Chilton (11394839) Theoretical quantum chemistry Computational chemistry Actinides Single molecule magnet <p dir="ltr">This work presents the first <i>ab initio</i> investigation of spin-phonon coupling and magnetic relaxation in actinide single-molecule magnets (SMMs). We have performed a computational study of a series of uranium(V) complexes, [UV(TrenTIPS)(E)], in which the terminal donor atom (E = N, O, F, P, S, Cl, Br) is varied to tune the degree of U-E covalency. Here, the E = O and E = N complexes have experimental magnetic data, and computational variation of E allows us to establish how covalency influences both the electronic structure and magnetic relaxation dynamics.</p> 2026-10-01T14:51:57Z Dataset Dataset 10.48420/33210597.v2 https://figshare.com/articles/dataset/Data_for_Manuscript_How_Covalency_Affects_Magnetic_Relaxation_of_Actinide_Single_Molecule_Magnets/33210597 CC BY 4.0 Open Access after 2026-11-30