Molecular Picture of the Adsorption of Ibuprofen and Benzoic Acid on Hydrated Amorphous Silica through DFT-D Calculations Combined with Solid-State NMR Experiments

Frederik Tielens; Nicolas Folliet; Louis Bondaz; Slavica Etemovic; Florence Babonneau; Christel Gervais; Thierry Azaïs

doi:10.1021/acs.jpcc.7b05045

Molecular Picture of the Adsorption of Ibuprofen and Benzoic Acid on Hydrated Amorphous Silica through DFT-D Calculations Combined with Solid-State NMR Experiments

Frederik Tielens ^{1, *} Nicolas Folliet ¹ Louis Bondaz ¹ Slavica Etemovic ¹ Florence Babonneau ¹ Christel Gervais ¹ Thierry Azaïs ¹

* Auteur correspondant

1 SMiLES - Spectroscopie, Modélisation, Interfaces pour L'Environnement et la Santé

LCMCP - Laboratoire de Chimie de la Matière Condensée de Paris

Abstract : The presented research work is devoted to the investigation of the adsorption properties of biologically active molecules in mesoporous silicas. In particular, the interaction of ibuprofen with unique hydrated and functionalized silica carriers is unraveled by means of DFT-D calculations and experimental NMR experiments. The effects of temperature, degree of hydration, and adsorption site have been analyzed in detail to provide a molecular scale description of the adsorption and vectorization of a well-known drug, ibuprofen, on functionalized silicas. We conclude that the hydrated state, by the presence of a monolayer of water surface molecules on silica, plays the starring role.

Type de document :

Article dans une revue

Journal of Physical Chemistry C, American Chemical Society, 2017, 121 (32), pp.17339-17347. 〈10.1021/acs.jpcc.7b05045〉

Domaine :

Chimie / Chimie théorique et/ou physique

Liste complète des métadonnées

Littérature citée [32 références] Voir Masquer Télécharger

https://hal.sorbonne-universite.fr/hal-01582612
Contributeur : Gestionnaire Hal-Upmc <>
Soumis le : mercredi 6 septembre 2017 - 12:00:21
Dernière modification le : mercredi 21 mars 2018 - 18:58:22

Tielens_2017_Molecular_Picture...

Fichiers produits par l'(les) auteur(s)

Molecular Picture of the Adsorption of Ibuprofen and Benzoic Acid on Hydrated Amorphous Silica through DFT-D Calculations Combined with Solid-State NMR Experiments

Fichier

Identifiants

Collections

Citation

Exporter

Métriques

111

22

Contact

Molecular Picture of the Adsorption of Ibuprofen and Benzoic Acid on Hydrated Amorphous Silica through DFT-D Calculations Combined with Solid-State NMR Experiments

Fichier

Identifiants

Collections

Citation

Exporter

Partager

Métriques

111

22

Contact