Author(s) |
Kroeger, Asja A
Karton, Amir
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Publication Date |
2022-01-15
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Abstract |
<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>
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Citation |
Journal of Computational Chemistry, 43(2), p. 96-105
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ISSN |
1096-987X
0192-8651
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Link | |
Publisher |
John Wiley & Sons, Inc
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Title |
Graphene‐induced planarization of cyclooctatetraene derivatives
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Type of document |
Journal Article
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Entity Type |
Publication
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Name | Size | format | Description | Link |
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closedpublished/GrapheneInducedKarton2022JournalArticle.pdf | 3257.621 KB | application/pdf | Published Version | View document |