Clar Rules the Electronic Properties of 2D π‐Conjugated Frameworks: Mind the Gap. Issue 29 (25th February 2020)

• Record Type: Journal Article
• Authors: Strutyński, Karol; Mateo‐Alonso, Aurelio; Melle‐Franco, Manuel
• Is Part Of: Chemistry. Volume 26:Issue 29(2020)
• Page Start: 6569
• Page End: 6575
• Publication Date: 2020-02-25
• Subjects: acenes -- Clar's rule -- covalent organic frameworks -- holey graphene -- kekulene; Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201905087
• Languages: English
• ISSNs: 0947-6539

Abstract

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 π‐conjugated porous materials. Abstract : Clar rules ! 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 is rationalized by Clar's sextet rule, which reveals a direct relationship between the molecular systems and the 2D frameworks.