Engineered Ion-Pair Hybrids Integrating Single-Molecule Magnetism and Second Harmonic Generation

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Abstract Advancement in multifunctional molecule-based material represents a significant branch in material chemistry. Specifically, the integration of distinct key physical properties into a single molecular system may yield interplay among them, providing functionalities beyond mere superposition. However, major challenges include preserving magnetic performance during assembly and incorporating multiple functionalities synergistically. Herein, we report the engineered assembly of Dy3+-based pseudo pentagonal bipyramidal single-molecule magnets cations with anionic bismuth halides, forming ion-pair hybrids, [Dy(Cy3PO)2(H2O)5][Bi2Br9]·2Cy3PO·2CH3CN (1) and [Dy(Cy3PO)2(H2O)5][Bi2Br9]·2Cy3PO·H2O·CH3CH2OH (2) (Cy3PO = tricyclohexylphosphine oxide). Both compounds exhibit slow magnetic relaxation with high effective barriers of 530 and 563 K, as well as magnetic hysteresis up to 15 K. Additionally, their noncentrosymmetric space groups (Pna21 for 1, P21 for 2) enable second harmonic generation. These two distinct properties are achieved not merely through the superposition of individual components but via an engineered, structure-preserving assembly. This work demonstrates an effective strategy for designing multifunctional molecular nanomagnets with predictable and enhanced performance.

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