Strength of London Dispersion Forces in Organic Structure Directing Agent—Zeolite Assemblies
Herein, we study the London dispersion forces between organic structure directing agents (OSDAs)-here tetraalkyl-ammonium or -phosphonium molecules-and silica zeolite frameworks (FWs). We demonstrate that the interaction energy for these dispersion forces is correlated to the number of H atoms in OSDAs, irrespective of the structures of OSDAs or FWs, and of variations in charges and thermal motions. All calculations considered-DFT-D3 and BOMD undertaken by us, and molecular mechanics from an accessible database-led to the same trend. The mean energy of these dispersion forces is ca. -2 kcal.mol<sup>-1</sup> per H for efficient H-O contacts.
Authors
- Karima Ata (ORCID: https://orcid.org/0000-0001-7085-5053)
- Tzonka Mineva (ORCID: https://orcid.org/0000-0002-9156-2396)
- Bruno Alonso
Institutions
- École Nationale Supérieure de Chimie de Montpellier (FR)
- Centre National de la Recherche Scientifique (FR)
- Université de Montpellier (FR)
Publication Details
- Journal
- Molecules
- Published
- 2024-09-21
- DOI
- https://doi.org/10.3390/molecules29184489
- Citations
- 2
- Primary Topic
- Metal-Organic Frameworks: Synthesis and Applications
- Type
- article
- Field-Weighted Citation Impact
- 0.32
Funders
- Agence Nationale de la Recherche
- Centre National de la Recherche Scientifique
- Grand Équipement National De Calcul Intensif