ArticleMolecules (Basel, Switzerland)2024
Strength of London Dispersion Forces in Organic Structure Directing Agent-Zeolite Assemblies.
Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
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
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