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

Tran, T; Prlj, A; Lin, K-H; Hollas, D; Corminboeuf, C; (2019) Mechanisms of fluorescence quenching in prototypical aggregation-induced emission systems: excited state dynamics with TD-DFTB. Physical Chemistry Chemical Physics , 21 (18) pp. 9026-9035. 10.1039/c9cp00691e. Green open access

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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.

Type: Article
Title: Mechanisms of fluorescence quenching in prototypical aggregation-induced emission systems: excited state dynamics with TD-DFTB
Location: England
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/c9cp00691e
Publisher version: https://doi.org/10.1039/c9cp00691e
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10071333
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