DATA-DRIVEN MOLECULAR DESIGN AND SPHERICAL SYMMETRY CALCULATIONS OF COORDINATION GEOMETRY OF SOME SALEN TYPE 3d-4f SCHIFF BASE COMPLEXES
Keywords:
single molecule magnets (SMMs), 3d-4f complexes, salen type Schiff base complexes, data-driven molecular design, coordination geometry.DOI:
https://doi.org/10.17654/0972096023017Abstract
Single molecule magnets (SMMs) exhibit bulk magnet-like magnetic relaxation behavior in a single molecule and are expected to be used in memory materials and quantum computer elements. Besides retaining large spin, it is also necessary to design the coordination environment such that the anisotropic zero-field splitting $(D)$ is large. In this study, we discuss factors associated with $D$ values for data-driven molecular design about magnetic anisotropy and spherical symmetry of the $3 \mathrm{~d}-4 \mathrm{f}$ complexes by statistical survey. Thereafter, we also investigated, the SMM properties of four previously reported $3 \mathrm{~d}-4 \mathrm{f}$ salen type complexes $\mathrm{NiGdL}^1(\mathbf{1}), \operatorname{CuGdL}^1(\mathbf{2}), \mathrm{NiGdL}^2(\mathbf{3})$ and $\mathrm{NiGdL}^3(\mathbf{4})$, where $\mathrm{H}_2 \mathrm{~L}^1, \mathrm{H}_2 \mathrm{~L}^2$ and $\mathrm{H}_3 \mathrm{~L}^3$ were obtained from the condensation reaction between $o$-vanillin and 1,2-diphenyl-ethane-1,2-diamine, cyclohexane-1,2-diamine and propane 1,3-diamine, respectively. Alternating-current (AC) magnetic measurements showed that complexes $\mathbf{1}$ and $\mathbf{3}$ exhibited magnetic relaxation behavior with effective energy barriers $U_{\text {eff }}=22.1 \mathrm{~K}$ and $24.9 \mathrm{~K}$, respectively, under a 2000 Oe direct-current (DC) field.
Received: September 13, 2023
Accepted: November 2, 2023
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