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• W4317381738 endingPage "1658" @default.
• W4317381738 startingPage "1649" @default.
• W4317381738 abstract "Early-actinide-based (U, Np, and Pu) single-molecule magnets (SMMs) have yet to show magnetic properties similar to those of highly anisotropic lanthanide-based ones. However, there are not many studies exploring the late-actinides (more than half-filled f shells) as potential candidates for SMM applications. We computationally explored the electronic structure and magnetic properties of a hypothetical Cf(III) complex isostructural to the experimentally synthesized Dy(dbm)3(bpy) complex (bpy = 2,2′-bipyridine; dbm = dibenzoylmethanoate) via multireference methods and compared them to those of the Dy(III) analogue. This study shows that the Cf(III) complex can behave as a SMM and has a greater magnetic susceptibility compared to other experimentally and computationally studied early-actinide-based (U, Np, and Pu) magnetic complexes. However, Cf spontaneously undergoes α-decay and converts to Cm. Thus, we also explored the isostructural Cm(III)-based complex. The computed magnetic susceptibility and g-tensor values show that the Cm(III) complex has poor SMM behavior in comparison to both the Dy(III) and Cf(III) complexes, suggesting that the performance of Cf(III)-based magnets may be affected by α-decay and can explain the poor performance of experimentally studied Cf(III)-based molecular magnets in the literature. Further, this study suggests that the ligand field is dominant in Cf(III), which helps to increase the magnetization blocking barrier by nearly 3 times that of its 4f congener." @default.
• W4317381738 created "2023-01-19" @default.
• W4317381738 creator A5027699292 @default.
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• W4317381738 creator A5045468185 @default.
• W4317381738 creator A5062631568 @default.
• W4317381738 creator A5065190183 @default.
• W4317381738 date "2023-01-18" @default.
• W4317381738 modified "2023-09-30" @default.
• W4317381738 title "Theoretical Investigation of Single-Molecule-Magnet Behavior in Mononuclear Dysprosium and Californium Complexes" @default.
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• W4317381738 doi "https://doi.org/10.1021/acs.inorgchem.2c04013" @default.
• W4317381738 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36652606" @default.
• W4317381738 hasPublicationYear "2023" @default.
• W4317381738 type Work @default.
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