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231225s2022 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26774
|2 doi
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|e rakwb
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|a eng
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|a Kroeger, Asja A
|e verfasserin
|4 aut
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|a Graphene-induced planarization of cyclooctatetraene derivatives
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|c 2022
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 24.11.2021
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2021 Wiley Periodicals LLC.
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|a 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
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|a Journal Article
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|a density functional theory
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|a dispersion interactions
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|a planar cyclooctatetraene
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|a π-π interactions
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|a Karton, Amir
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 43(2022), 2 vom: 15. Jan., Seite 96-105
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:43
|g year:2022
|g number:2
|g day:15
|g month:01
|g pages:96-105
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|u http://dx.doi.org/10.1002/jcc.26774
|3 Volltext
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