Kroeger, Asja A

Karton, Amir

2022-01-15

<p>Stable equilibrium compounds containing a planar antiaromatic cyclooctatetraene (COT) ring are promising candidates for organic electronic devices such as organic semiconductor transistors. The planarization of COT by incorporation into rigid planar <i>π</i>-systems, as well as by oxidation or reduction has attracted considerable attention in recent years. Using dispersion-corrected density functional theory calculations, we explore an alternative approach of planarizing COT derivatives by adsorption onto graphene. We show that strong <i>π–π</i> stacking interactions between graphene and COT derivatives induce a planar structure with an antiaromatic central COT ring. In addition to being reversible, this strategy provides a novel approach for planarizing COT without the need for incorporation into a rigid structure, atomic substitution, oxidation, or reduction.</p>

Journal of Computational Chemistry, 43(2), p. 96-105

1096-987X

0192-8651

https://hdl.handle.net/1959.11/56023

John Wiley & Sons, Inc

Graphene‐induced planarization of cyclooctatetraene derivatives

Journal Article

Publication