Abstract
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 Kekulé 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 Kekulé benzenoid isomer and the addition of solvent is predicted to stabilize the Kekulé form.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
