Electronic transport in antiaromatic molecules
Abstract
magnetic response calculations. We find that strong antiaromaticity is typically associated with sharp antiresonances and suppressed transmission near the Fermi level. However, in larger systems, destructive interference is displaced from the Fermi level, allowing an improved conductance. These results reveal that antiaromaticity alone is not a reliable predictor of poor or enhanced transport. Instead, the topological distribution of ring currents, the ring size, and the position of the contacts in the molecule emerge as critical factors. This work clarifies the electronic consequences of antiaromaticity in molecular transport and provides guidelines for designing functional molecular switches based on antiaromatic building blocks.
Fields of Study & Subjects
Molecular Junctions and Nanostructures
Synthesis and Properties of Aromatic Compounds
Magnetism in coordination complexes
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 4
- Pages
- 2996–3007
- Publication date
- 1 January 2026
- Language
- EN