Single-molecule conductance of dibenzopentalenes: antiaromaticity and quantum interference
Maximilian Schmidt, Daniel Wassy, Mathias Hermann, M. Teresa González, Nicolás Agraı̈t, Linda A. Zotti, Birgit Esser, Edmund Leary
Abstract
The effects of antiaromaticity and destructive quantum interference (DQI) are investigated on the charge transport through dibenzo-[a,e]pentalene (DBP). 5,10-Connectivity gives high single-molecule conductance whereas 2,7 gives low conductance due to DQI. Comparison of the 5,10-DBP with phenyl and anthracene analogues yields the trend GDBP ≈ GAnth > GPh, despite the aromatic anthracene having a larger HOMO-LUMO gap than 5,10-DBP. This is explained by unfavourable level alignment for 5,10-DBP.
Topics & Concepts
AntiaromaticityPentaleneConductanceMoleculeInterference (communication)QuantumAnnuleneChemistryChemical physicsMolecular physicsPhysicsComputational chemistryCondensed matter physicsAromaticityQuantum mechanicsChannel (broadcasting)TelecommunicationsComputer scienceMolecular Junctions and NanostructuresForce Microscopy Techniques and ApplicationsQuantum and electron transport phenomena