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Updated: Sep 17, 2025
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Coulomb Explosion Imaging as a Tool to Distinguish Between Stereoisomers
Published on: August 18, 2017
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Are nonequilibrium effects relevant for chiral molecule discrimination?
Federico Ravera1, Leonardo Medrano Sandonas2, Rafael Gutierrez2
1Department of Electronics and Telecommunications, Politecnico di Torino, 10129 Torino, Italy.
The Journal of Chemical Physics
|July 1, 2025
Summary
This study shows that even achiral graphene nanoribbons can distinguish between chiral molecules. Nonequilibrium effects significantly alter electrical currents, enabling enantiomer discrimination in molecular sensors.
Area of Science:
- Materials Science
- Computational Chemistry
- Nanotechnology
Background:
- Chiral molecule enantiomer sensing is crucial but challenging for sensor design.
- Chemoresistive sensors typically require chirality-sensitive receptors on the substrate.
- Graphene nanoribbons are explored as potential chirality-blind substrates for enantioselective sensing.
Purpose of the Study:
- To investigate if a chirality-blind substrate (graphene nanoribbon) can discriminate between enantiomers.
- To explore the role of nonequilibrium effects in chiral discrimination.
- To propose new quantum-mechanical metrics for enantioselective molecular sensing.
Main Methods:
- Density-functional parameterized tight-binding method.
- Nonequilibrium Green's functions (NEGF).
- Computational simulation of chiral amino acid interactions with graphene nanoribbons.
Main Results:
- Significant differences in electrical currents (tens of nanoamperes) observed between enantiomeric pairs due to nonequilibrium response.
- Effect amplified by structural fluctuations (≈1-2 μA).
- Demonstrated quantum-mechanical quantities for enantioselective discrimination, focusing on binding and property correlations.
Conclusions:
- Nonequilibrium effects are significant for chiral discrimination in molecular sensors.
- Graphene nanoribbons can be utilized for enantioselective sensing without specific chiral receptors.
- Findings provide a foundation for designing advanced chiral molecular sensors.
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