Voltage-driven control of single-molecule keto-enol equilibrium in a two-terminal junction system

Chun Tang, Thijs Stuyver, Taige Lu, Junyang Liu, Yiling Ye, Tengyang Gao, Luchun Lin, Jueting Zheng, Wenqing Liu, Jia Shi, Sason Shaik (), Haiping Xia () and Wenjing Hong ()
Additional contact information
Chun Tang: Xiamen University
Thijs Stuyver: Edmond J. Safra Campus at Givat Ram, The Hebrew University
Taige Lu: Xiamen University
Junyang Liu: Xiamen University
Yiling Ye: Xiamen University
Tengyang Gao: Xiamen University
Luchun Lin: Xiamen University
Jueting Zheng: Xiamen University
Wenqing Liu: Xiamen University
Jia Shi: Xiamen University
Sason Shaik: Edmond J. Safra Campus at Givat Ram, The Hebrew University
Haiping Xia: Xiamen University
Wenjing Hong: Xiamen University

Nature Communications, 2023, vol. 14, issue 1, 1-9

Abstract: Abstract Keto-enol tautomerism, describing an equilibrium involving two tautomers with distinctive structures, provides a promising platform for modulating nanoscale charge transport. However, such equilibria are generally dominated by the keto form, while a high isomerization barrier limits the transformation to the enol form, suggesting a considerable challenge to control the tautomerism. Here, we achieve single-molecule control of a keto-enol equilibrium at room temperature by using a strategy that combines redox control and electric field modulation. Based on the control of charge injection in the single-molecule junction, we could access charged potential energy surfaces with opposite thermodynamic driving forces, i.e., exhibiting a preference for the conducting enol form, while the isomerization barrier is also significantly reduced. Thus, we could selectively obtain desired and stable tautomers, which leads to significant modulation of the single-molecule conductance. This work highlights the concept of single-molecule control of chemical reactions on more than one potential energy surface.

Date: 2023
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DOI: 10.1038/s41467-023-39198-7

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