Clar Rules the Electronic Properties of 2D pi-Conjugated Frameworks: Mind the Gap
authors Strutynski, K; Mateo-Alonso, A; Melle-Franco, M
nationality International
journal CHEMISTRY-A EUROPEAN JOURNAL
author keywords acenes; Clar's rule; covalent organic frameworks; holey graphene; kekulene
keywords AROMATIC-COMPOUNDS; GRAPHENE; CYCLOARENES; STABILITY; BANDGAP; SHEETS; FIELD
abstract The key electronic properties of a family of 2D frameworks structurally convergent with holey graphenes were studied. The bandgap of these materials decreases monotonically with size, showing a common trend with anthracenes and kekulenes. This was rationalized by Clar's sextet rule, which reveals a direct relationship between the molecular systems and the 2D frameworks. In addition, a detailed benchmark against experimental data showcased the high quality of the models, which reproduce accurately available electronic properties. Overall, it was shown that DFT can be used to screen and understand the intrinsic bandgaps and electrochemistry potentials for technological applications prior to the synthesis of pi-conjugated porous materials.
publisher WILEY-V C H VERLAG GMBH
issn 0947-6539
year published 2020
volume 26
issue 29
beginning page 6569
ending page 6575
digital object identifier (doi) 10.1002/chem.201905087
web of science category Chemistry, Multidisciplinary
subject category Chemistry
unique article identifier WOS:000517277900001
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journal analysis (jcr 2019):
journal impact factor 4.857
5 year journal impact factor 4.636
category normalized journal impact factor percentile 75.424
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