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.

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Antonio Prlj, Kun-Han Lin, Daniel Hollas, Thierry Tran
2019
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https://infoscience.epfl.ch/record/268249?ln=fr

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Andrey Laktionov

Density Functional Theory (DFT) and its time-dependent extension (TDDFT) have become two of the most popular approaches for computer simulations of the electronic structure and response properties of

EPFL2014

Electronic structure

In physics, electronic structure is the state of motion of electrons in an electrostatic field created by stationary nuclei. The term encompasses both the wave functions of the electrons and the energies associated with them. Electronic structure is obtained by solving quantum mechanical equations for the aforementioned clamped-nuclei problem. Electronic structure problems arise from the Born–Oppenheimer approximation. Along with nuclear dynamics, the electronic structure problem is one of the two steps in studying the quantum mechanical motion of a molecular system.

Dynamique moléculaire

La dynamique moléculaire est une technique de simulation numérique permettant de modéliser l'évolution d'un système de particules au cours du temps. Elle est particulièrement utilisée en sciences des matériaux et pour l'étude des molécules organiques, des protéines, de la matière molle et des macromolécules. En pratique, la dynamique moléculaire consiste à simuler le mouvement d'un ensemble de quelques dizaines à quelques milliers de particules dans un certain environnement (température, pression, champ électromagnétique, conditions aux limites.

Time-dependent density functional theory

Time-dependent density-functional theory (TDDFT) is a quantum mechanical theory used in physics and chemistry to investigate the properties and dynamics of many-body systems in the presence of time-dependent potentials, such as electric or magnetic fields. The effect of such fields on molecules and solids can be studied with TDDFT to extract features like excitation energies, frequency-dependent response properties, and photoabsorption spectra.