Synthesis and characterization of J and H aggregate-forming carbazole-based diketopyrrolopyrrole materials

02 February 2023, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


The aggregation of molecules in devices plays a central role in determining their functional properties. In the aggregated state, p conjugated chromophores can exhibit enhanced emission in comparison to their dilute solution. Here we synthesize and characterize a diketopyrrolopyrrole (DPP) based donor-acceptor molecule in terms of its optical properties in solution and thin film. Temperature and concentration dependent photoluminescence studies reveal the presence of both H and J aggregates in thin film, which is corroborated by computational investigations of the coulombic coupling in the crystal structure of the DPP derivative. We find that the type of aggregate formed is extremely sensitive to the relative arrangement of the monomers in the crystal structure geometry.


J aggregate
H aggregates
coulombic coupling
vibronic signature

Supplementary materials

Supporting Information Aggregates 20230105
See supplementary material for MALDI data for PhDPP2CBZ, 1H NMR and 13C NMR spectra, single crystal x-ray crystallographic data, computational details, natural transition orbital analysis and description of the coulombic coupling analysis.


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