Theoretical and Computational Chemistry

Dewar Benzenoids Discovered In Carbon Nanobelts

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Abstract

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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