Dewar Benzenoids Discovered In Carbon Nanobelts

13 January 2020, Version 1
This content is an early or alternative research output and has not been peer-reviewed by Cambridge University Press at the time of posting.

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.

Keywords

Nanotubes
Carbon
Cyclacenes
Dewar Benzene
Density Functional Theory
TAO-DFT

Supplementary materials

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