Single-molecule conductance of dibenzopentalenes: antiaromaticity and quantum interference†
Maximilian
Schmidt, 
‡a
Daniel
Wassy,
‡a
Mathias
Hermann,
a
M. Teresa
González,
b
Nicolás
Agräit,
bc
Linda A.
Zotti,
‡*de
Birgit
Esser
*afg
and
Edmund
Leary
‡*b
‡a
Daniel
Wassy,
‡a
Mathias
Hermann,
a
M. Teresa
González,
b
Nicolás
Agräit,
bc
Linda A.
Zotti,
‡*de
Birgit
Esser
*afg
and
Edmund
Leary
‡*b
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.
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