Dewar benzenoids in cyclophenacene nanobelts

Cyclophenacene molecules are carbon nanobelts and are the smallest possible hydrogen capped armchair carbon nanotubes. In this density functional theory study Dewar benzene derivatives within cyclophenacene isomers are examined for the [n]cyclophenacenes with n = 6-14 belt sizes (for even values of n). Cyclophenacenes containing Dewar benzenoids are found to have higher energy electronic singlet-triplet state transitions compared to the purely Kekule & PRIME; benzenoid isomers of the same size. The [6]cyclophenacene isomer containing two maximally spaced Dewar benzenoids is found to have a similar energy to the exclusively Kekule & PRIME; benzenoid isomer and the addition of solvent is predicted to stabilize the Kekule & PRIME; form.

Automated summary

In this study, the properties of cyclophenacene molecules and their isomers were investigated using density functional theory. It was found that cyclophenacenes containing Dewar benzene derivatives have higher energy electronic singlet-triplet state transitions, and the [6]cyclophenacene isomer with two maximally spaced Dewar benzene derivatives has a similar energy to the purely Kekule and PRIME benzenoid isomer. Additionally, the addition of solvent is predicted to stabilize the Kekule and PRIME form.