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- W4308666316 abstract "Azafullerenes derived from nitrogen substitution of carbon cage atoms render direct modifications of the cage skeleton, electronic, and physicochemical properties of fullerene. Gas-phase ionized monometallic endohedral azafullerene (MEAF) [La@C81N]+ formed via fragmentation of a La@C82 monoadduct was detected in 1999, but the pristine MEAF has never been synthesized. Here, we report the synthesis, isolation, and characterization of the first pristine MEAF La@C81N, tackling the two-decade challenge. Single-crystal X-ray diffraction study reveals that La@C81N has an 82-atom cage with a pseudo C3v(8) symmetry. According to DFT computations, the nitrogen substitution site within the C82 cage is proposed to locate at a hexagon/hexagon/pentagon junction far away from the encapsulated La atom. La@C81N exists in stable monomer form with a closed-shell electronic state, which is drastically different from the open-shell electronic state of the original La@C82. Our breakthrough in synthesizing a new type of azafullerene offers a new insight into the skeletal modification of fullerenes." @default.
- W4308666316 created "2022-11-14" @default.
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- W4308666316 date "2022-11-10" @default.
- W4308666316 modified "2023-10-14" @default.
- W4308666316 title "Monometallic Endohedral Azafullerene" @default.
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- W4308666316 doi "https://doi.org/10.1021/jacs.2c08679" @default.
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