Strength of London Dispersion Forces in Organic Structure Directing Agent—Zeolite Assemblies

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−1 per H for efficient H-O contacts.

Keywords

• zeolites
• organic structure directing agents
• host-guest interactions
• van der Waals forces
• theoretical chemistry