Single-molecule conductance of dibenzopentalenes: antiaromaticity and quantum interference

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 G(DBP) approximate to G(Anth) > G(Ph), 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.

Automated summary

The study investigates the effects of antiaromaticity and destructive quantum interference on charge transport through dibenzo-[a,e]pentalene (DBP). It is found that 5,10-connectivity leads to high single-molecule conductance, while 2,7-connectivity results in low conductance due to destructive quantum interference. Comparison between 5,10-DBP, phenyl, and anthracene analogues shows that despite anthracene having a larger HOMO-LUMO gap, 5,10-DBP exhibits higher conductance due to unfavorable level alignment.