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 3d-4f complexes by statistical survey. Thereafter, we also investigated, the SMM properties of four previously reported 3d-4f salen type complexes NiGdL¹(1), CuGdL¹(2), NiGdL²(3) and NiGdL³(4), where H₂L¹, H₂L² and H₃L³ 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 1 and 3 exhibited magnetic relaxation behavior with effective energy barriers U_eff = 22.1 K and 24.9K, respectively, under a 2000 Oe direct-current (DC) field.

single molecule magnets (SMMs), 3d-4f complexes, salen type Schiff base complexes, data-driven molecular design, coordination geometry.

Received: September 13, 2023; Accepted: November 2, 2023; Published: December 13, 2023

How to cite this article: Koma Ito, Shabana Noor, Yuji Takiguchi, Daisuke Nakane and Takashiro Akitsu, Data-driven molecular design and spherical symmetry calculations of coordination geometry of some salen type 3d-4f Schiff base complexes, Far East Journal of Applied Mathematics 116(4) (2023), 357-376. http://dx.doi.org/10.17654/0972096023017

This Open Access Article is Licensed under Creative Commons Attribution 4.0 International License

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