Author: Zou, Ting-Ting; Zhang, Yi-Chun; Liu, Yu-Li; Yang, Ju-Rong; Zhan, Shun-Ze; Cai, Hong; Li, Dan

Source: Chinese Chemical Letters, 2026, 37, 112121.

DOI: 10.1016/j.cclet.2025.112121

Abstract:

Three regioisomeric dodecanuclear cuprofullerenes with six Cu₂L_F2 (HL_F= trifluoracetic acid) units arranged on the six hexagons around the equatorial belt of C60 molecules were achieved. Supramolecular interactions arising from pyridine and pyrazole auxiliary ligands result in distinct 6a and 6b regioisomeric C₆₀@(Cu₂)₆ architectures with well-defined coordination environments and supramolecular packing motifs. Photophysical studies combined with density functional theory calculations demonstrate that the optical absorptions are dominated by charge transfer from Cu(I) and O from L_F to the fullerene p* orbitals. This work highlights the critical role of weak interactions in modulating the regioselectivity of high-nuclearity metallofullerenes, providing new insights for the design of functional fullerene-based materials.