Theoretical and Computational Chemistry

Dewar Benzenoids Discovered In Carbon Nanobelts



Here we report the discovery that isomers containing two Dewar benzenoid rings are the preferred form for several sizes of cyclacene. The predicted lower polyradical character and higher singlet-triplet stability that these isomers possess compared with their pure benzenoid counterparts suggests that they may be more stable synthetic targets than the structures which have previously been identified.

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