Graphene-induced planarization of cyclooctatetraene derivatives

Asja A. Kroeger, Amir Karton

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


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 π-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 π–π 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.

Original languageEnglish
Pages (from-to)96-105
Number of pages10
JournalJournal of Computational Chemistry
Issue number2
Early online date2021
Publication statusPublished - 15 Jan 2022


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