Title :

Solvatochromism of a D205 indoline dye at the interface of a small TiO2-anatase nanoparticle in acetonitrile: a combined molecular dynamics simulation and DFT calculation study

Author(s) :

Stepaniuk, D. S. [Auteur]
Blazhynska, Margaret M [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 [LASIRE]
Koverga, Volodymyr [Auteur]
Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux [IPREM]
Kyrychenko, A. [Auteur]
Miannay, Francois-Alexandre [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Idrissi, Nacer [Auteur]
Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516
Kalugin, O. N. [Auteur]

Journal title :

Molecular Simulation

Abbreviated title :

Mol. Simul.

Volume number :

-

Pages :

-

Publication date :

2021-08-31

ISSN :

0892-7022

English keyword(s) :

TiO2
anatase
D205 dye
solvatochromic shift
MD simulation

HAL domain(s) :

Chimie/Matériaux
Chimie/Polymères
Chimie/Chimie théorique et/ou physique

English abstract : [en]

A combined molecular dynamics (MD) simulation and density functional theory (DFT) calculations were used to investigate the effect of the acetonitrile (ACN) solution on the absorption and the charge transfer in a D205 ...
Show more >A combined molecular dynamics (MD) simulation and density functional theory (DFT) calculations were used to investigate the effect of the acetonitrile (ACN) solution on the absorption and the charge transfer in a D205 indoline dye at the interface of a TiO2 nanoparticle. DFT calculations were carried out to estimate the equilibrium geometry of a small Ti30O62H4-anatase nanoparticle and to derive interaction parameters for bidentate binding of a D205 dye to TiO2. A series of the D205 dye configurations anchored to Ti30O62H4 were generated from the MD simulations and used as input for the time-dependent DFT (TD-DFT) calculations. We found that the immersion of the D205-Ti30O62H4 composite system into the polar ACN environment results in conformational changes of the dye moiety, which are accompanied by the solvatochromic redshift of its long-wavelength absorption band up to 1900 cm-1. Our results show that the HOMO and LUMO energy level alignment of the dye and the nanoparticle suggests a favourable driving force for charge transfer from the dye to TiO2. The MD/TD-DFT-estimated solvatochromic shift for the D205 dye at the TiO2/ACN interface is in good agreement with the experiment, showing that such computational approach enables reliable predictions of optical properties of other dye-TiO2 composites in solution.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
CNRS

Collections :

• Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement (LASIRE) - UMR 8516

Submission date :

2024-02-28T23:33:28Z
2024-03-15T11:38:33Z