New functionalisation reactions of graphitic carbon nitrides: Computational and experimental studies

The functionalisation of two-dimensional materials is key to modify their properties and facilitate assembly into functional devices. Here, new reactions have been proposed to modify crystalline two-dimensional carbon nitrides of polytriazine imide structure. Both amine alkylation and aryl-nitrene-b...

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Bibliographic Details
Published in:Journal of chemical research 2022-01, Vol.46 (1)
Main Authors: Parkes, Ellen, Lisowska, Karolina, McMillan, Paul F, Corà, Furio, Clancy, Adam J
Format: Article
Language:English
Subjects:
Alkylation
Carbon
Carbon nitride
Organic compounds
Steric effects
Two dimensional materials
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Summary:The functionalisation of two-dimensional materials is key to modify their properties and facilitate assembly into functional devices. Here, new reactions have been proposed to modify crystalline two-dimensional carbon nitrides of polytriazine imide structure. Both amine alkylation and aryl-nitrene-based reactions have been explored computationally and with exploratory synthetic trials. The approach illustrates that alkylation is unfavourable, particularly at basal-plane sites. In contrast, while initial trial reactions were inconclusive, the radical-addition of nitrenes is shown to be energetically favourable, with a preference for functionalising sheet edges to minimise steric effects.
ISSN:1747-5198
2047-6507
DOI:10.1177/17475198211073888