Molecular interactions in diffusion-controlled aldol condensation with mesoporous silica nanoparticles. Issue 17 (20th April 2022)

• Record Type: Journal Article
• Authors: Kim, Yu Lim; Evans, James W.; Gordon, Mark S.
• Is Part Of: Physical chemistry chemical physics. Volume 24:Issue 17(2022)
• Page Start: 10475
• Page End: 10487
• Publication Date: 2022-04-20
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp00952h
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The molecular interaction energies are investigated through the effective fragment potential (EFP) method on the aldol reaction-related molecules in mesoporous silica nanoparticles by the analysis of potential energy surfaces. Abstract : The aldol reaction of p -nitrobenzaldehyde in amino-catalyzed mesoporous silica nanoparticles (MSN) has revealed varying catalytic activity with the size of the pores of MSN. The pore size dependence related to the reactivity indicates that the diffusion process is important. A detailed molecular-level analysis for understanding diffusion requires assessment of the noncovalent interactions of the molecular species involved in the aldol reaction with each other, with the solvent, and with key functional groups on the pore surface. Such an analysis is presented here based upon the effective fragment potential (EFP). The EFP method can calculate the intermolecular interactions, decomposed into Coulomb, polarization, dispersion, exchange-repulsion, and charge-transfer interactions. In this study, the potential energy surfaces corresponding to each intermolecular interaction are analyzed for homo- and hetero-dimers with various configurations. The monomers that compose dimers are five molecules such as p -nitrobenzaldehyde, acetone, n -hexane, propylamine, and silanol. The results illustrate that the dispersion interaction is crucial in most dimers.