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Hydroxyl Group as the ‘Bridge’ to Enhance the Single-Molecule Conductance by Hyperconjugation
oleh: Xin Lv, Chang Li, Meng-Meng Guo, Wenjing Hong, Li-Chuan Chen, Qian-Chong Zhang, Zhong-Ning Chen
Format: | Article |
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Diterbitkan: | MDPI AG 2024-05-01 |
Deskripsi
For designing single-molecule devices that have both conjugation systems and structural flexibility, a hyperconjugated molecule with a σ–π bond interaction is considered an ideal candidate. In the investigation of conductance at the single-molecule level, since few hyperconjugation systems have been involved, the strategy of building hyperconjugation systems and the mechanism of electron transport within this system remain unexplored. Based on the skipped-conjugated structure, we present a rational approach to construct a hyperconjugation molecule using a hydroxyl group, which serves as a bridge to interact with the conjugated fragments. The measurement of single-molecule conductance reveals a two-fold conductance enhancement of the hyperconjugation system having the ‘bridging’ hydroxyl group compared to hydroxyl-free derivatives. Theoretical studies demonstrate that the hydroxyl group in the hyperconjugation system connects the LUMO of the two conjugated fragments and opens a through-space channel for electron transport to enhance the conductance.