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Issue 18, 2019
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Mechanisms of fluorescence quenching in prototypical aggregation-induced emission systems: excited state dynamics with TD-DFTB

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Abstract

A recent implementation of time-dependent tight-binding density functional theory is employed in excited state molecular dynamics for the investigation of the fluorescence quenching mechanism in 3 prototypical aggregation-induced emission systems. An assessment of the accuracy of the electronic structure method is done by comparison with previous theoretical work while dynamics simulations were extended to the condensed phase to obtain excited state lifetimes comparable to experiment. A thorough investigation is done on tetraphenylethylene in order to resolve the on-going debate on the role of specific deactivation mechanisms. Both gas phase and solvent dynamics were computed for fulvene and silole derivatives.

Graphical abstract: Mechanisms of fluorescence quenching in prototypical aggregation-induced emission systems: excited state dynamics with TD-DFTB

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Publication details

The article was received on 04 Feb 2019, accepted on 05 Mar 2019 and first published on 06 Mar 2019


Article type: Paper
DOI: 10.1039/C9CP00691E
Phys. Chem. Chem. Phys., 2019,21, 9026-9035

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    Mechanisms of fluorescence quenching in prototypical aggregation-induced emission systems: excited state dynamics with TD-DFTB

    T. Tran, A. Prlj, K. Lin, D. Hollas and C. Corminboeuf, Phys. Chem. Chem. Phys., 2019, 21, 9026
    DOI: 10.1039/C9CP00691E

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