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

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.


Published in:
Physical Chemistry Chemical Physics, 21, 18, 9026-9035
Year:
May 14 2019
Publisher:
Cambridge, ROYAL SOC CHEMISTRY
ISSN:
1463-9076
1463-9084
Keywords:
Laboratories:




 Record created 2019-07-13, last modified 2019-07-22


Rate this document:

Rate this document:
1
2
3
 
(Not yet reviewed)