Thermally and electronically triggered hydrogen shift within a CHCH<sub>2</sub> species via surface-assisted hydrogen tunneling.
basic_science · Level V
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- Record sourced from PubMed, PMID 42722684.
- Also identified by DOI 10.1038/s41467-026-77337-y.
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Abstract
Hydrogen shift along carbon skeletons plays a key role in isomerization and rearrangement reactions in organic synthesis and hydrocarbon catalysis. Here, we demonstrate precise control over hydrogen shift within a bistable CHCH<sub>2</sub> species formed on a Cu(110) surface, using a single-molecule approach via scanning tunneling microscopy. Triggered either thermally or electronically, the hydrogen shift exhibits an apparent activation energy of ≈0.2 eV, which is significantly lower than that of its classical analog of 1.3 eV. In contrast, no corresponding shift is observed in the deuterated CDCD<sub>2</sub> species, revealing a dominant quantum effect behind. This isotopic phenomenon is corroborated by deep-learning-assisted path-integral Monte Carlo simulations which identify a surface-assisted tunneling pathway. Our nanotechnological strategy does lower the activation energy barrier, enabling controllable hydrogen shift for precise molecular synthesis under milder conditions.