Thermally and electronically triggered hydrogen shift within a CHCH2 species via surface-assisted hydrogen tunneling
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 CHCH2 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 CDCD2 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.
Read the paper
Related studies
- Chaos and quantum thermalization
- The Dalton quantum chemistry program system
- Cord Blood Leptin and Adiponectin as Predictors of Adiposity in Children at 3 Years of Age: A Prospective Cohort Study
- Quantitative metabolomics by H-NMR and LC-MS/MS confirms altered metabolic pathways in diabetes
- Stable adiabatic quantum batteries
- A novel self-lipid antigen targets human T cells against CD1c(+) leukemias
Go deeper in Evidence Hub
Evidence Hub adds a study data sheet (design, sample size, evidence level, key numbers), an AI summary and a chat grounded in the paper's text.