Issue 18, 2019

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

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

Supplementary files

Article information

Article type
Paper
Submitted
04 feb. 2019
Accepted
05 mar. 2019
First published
06 mar. 2019

Phys. Chem. Chem. Phys., 2019,21, 9026-9035

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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