Beilstein Arch. 2023, 202352. https://doi.org/10.3762/bxiv.2023.52.v1
Published 24 Nov 2023
Four molecules bearing carbazole (Cz), phenoxazine (PXZ) and phenothiazine (PTZ) as donor groups to diphenylsulfone acceptor have been reported. Molecule containing Cz just shows thermally activated delayed fluorescence (TADF) property, but molecules containing PXZ and PTZ display TADF and aggregation-induced emission (AIE) properties. In this work, a thorough investigation was done on four molecules in order to resolve the AIE mechanism originated from PXZ and PTZ groups. The combination of molecular dynamics and quantum chemistry study indicates that the AIE property of DPS-PTZ is originated from the reason that the environment of thin film restricts the molecular twist, decreases the non-radiative decay and leads to the AIE property for DPS-PTZ. For DPS-PXZ, the quantum chemistry result indicates that the decay path from the single excited state (S1) leading to a conical interaction (CI) via enlarging the C-S-C angle is the key factor for possessing AIE property. The DPS-PXZ follow the restricted access to a CI (RACI) model because that the twist must be blocked in the aggregate state, inhibiting the decay and leading to luminescence. Discovering the wording mechanism is beneficial for providing design guidelines for the development of new AIE systems for new practical applications.
Keywords: thermally activated delayed fluorescence; aggregation-induced emission; conical interaction; molecular dynamics; quantum chemistry
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Gao, Y.; Liu, Y.; Wu, Y. Beilstein Arch. 2023, 202352. doi:10.3762/bxiv.2023.52.v1
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