Mechanistic Insights into Regioselective Functionalization of Metallofullerene La@C 82 under Synergistic External and Built-in Electric Fields

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Abstract
Controllable regioselective functionalization of endohedral metallofullerenes (EMFs), exemplified by La@C82, remains elusive owing to the high similarity among surface sites and pronounced metal-cage charge transfer. Here, we propose an external-electric-field-assisted strategy for the Diels-Alder cycloaddition on La@C82, enabling highly active, regioselective, and tunable derivatization. Density functional theory calculations reveal that the applied field not only modulates intrinsic La-cage interactions and even drives La migration, but also, in synergy with the built-in field, tailors intermolecular charge transfer at transition states and reshapes reaction barriers. By establishing a quantitative field-strength-barrier relationship, this work introduces a target-oriented paradigm for EMF functionalization beyond the reach of conventional chemistry.
Funding Information
  • Natural Science Basic Research Program of Shaanxi Province (2025JC-YBQN-171)
  • Fundamental Research Funds for the Central Universities (ZYTS25237)
  • National Natural Science Foundation of China (22003049)

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