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<p>This study investigates the enantiomerization of helicenes on graphene-like surfaces through theoretical calculations. Results highlight the pivotal role of intermolecular π-π interactions in influencing enantiomerization barriers. For [4]helicenes, the transition state’s full planarity enhances π-π interactions with the surface, lowering the enantiomerization barrier. Conversely, [5]helicenes transition states lose planarity, resulting in diminished π-π interactions and increased enantiomerization barriers compared to free helicenes. These findings emphasize the significant impact of surfaces on helicene enantiomerization, paving the way for future research to tune this process via surface interaction manipulation.</p>

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Enantiomerization of helicenes on graphene-like surface: a DFT study

  • 期刊论文

  • 发表日期：

    2025年4月10日

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  • Xunshan Liu,
  • Huimin Duan,
  • Yi Guo,
  • Na Yang,
  • Yongmiao Shen,
  • Mingyan Liu,
  • Chengshuo Shen

摘要

This study investigates the enantiomerization of helicenes on graphene-like surfaces through theoretical calculations. Results highlight the pivotal role of intermolecular π-π interactions in influencing enantiomerization barriers. For [4]helicenes, the transition state’s full planarity enhances π-π interactions with the surface, lowering the enantiomerization barrier. Conversely, [5]helicenes transition states lose planarity, resulting in diminished π-π interactions and increased enantiomerization barriers compared to free helicenes. These findings emphasize the significant impact of surfaces on helicene enantiomerization, paving the way for future research to tune this process via surface interaction manipulation.