Title :

Effect of the mixture composition of C(4)mimBF(4)/acetonitrile on the charge transfer in Coumarin 153: DFT and TD-DFT analysis

Author(s) :

Tayeb, Mohammed Arab Ait [Auteur]
Laboratoire d’Ingénierie des Procédés de l’Environnement [LIPE]
Tchouar, Noureddine [Auteur]
Laboratoire d’Ingénierie des Procédés de l’Environnement [LIPE]
Université des sciences et de la Technologie d'Oran Mohamed Boudiaf [Oran] [USTO MB]
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

Journal title :

Journal of Molecular Liquids

Abbreviated title :

J. Mol. Liq.

Volume number :

339

Pages :

-

Publication date :

2021-09-18

ISSN :

0167-7322

English keyword(s) :

Polarity of the mixture
Ionic liquid solvent mixture
Charge transfer
Solvation

HAL domain(s) :

Chimie/Chimie théorique et/ou physique

English abstract : [en]

In this work, we studied by means of density functional theory (DFT) and time-dependent DFT(TD-DFT) using the effect of the mixture composition C4mimBF4/acetonitrile on the charge transfer in Coumarin 153(C153) after ...
Show more >In this work, we studied by means of density functional theory (DFT) and time-dependent DFT(TD-DFT) using the effect of the mixture composition C4mimBF4/acetonitrile on the charge transfer in Coumarin 153(C153) after photoexcitation. The mixture composition was characterize by their corresponding static dielectric constant Em . The PBE0 and M06-2X functionals combined with linear response (LR) and state specific (SS) solvation schemes were used to obtain various electronic properties of C153 in both ground and excited states. Our results show that the calculated fluorescence Stoke shift, using the state specific solvation scheme correlates well with the corresponding experimental data obtained for C153 dissolved in other solvents have the same static dielectric constant as of the C4mimBF4/acetonitrile mixture. The charge transfer was quantified using descriptors such as charge qCT, distance dCT, and the dipole moment μCT between the ground and the excited state. These descriptors were calculated based on four different partial atomic charge models, namely Mulliken, Natural Populations Analysis, Hirshfeld, and Merz–Kollman. The charge transfer also was quantified using descriptors based on the electrostatic surface potential namely the polarity index. Both PBE0 and M06-2X functionals combined with the Linear Response solvation scheme result in a systematic increase of the qCT, dCT, and μCT with increasing Em, while they decrease for most of the partial atomic charge models when the State Specific solvation scheme is used. This later result points out that this solvation scheme is not suitable for the description of the excited state of C153 in this mixture. Our results show that the extent of change of these descriptors is small and indicates that the effect of the mixture composition on the charge transfer in C153 is weak.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 :

2024-02-28T23:34:28Z
2024-03-18T13:02:17Z