Suzuki cross coupling reaction between organoboronic acid and halides was first introduced in 1979 by using palladium complex catalysts. Since then, the development of different catalysts and experimental methods has broadened its applications significantly. In this presentation, Suzuki cross coupling reaction catalyzed on a supported gold nanoparticle in the presence of the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate is studied. Ab initio calculations and classical simulations are performed to gain molecular-level insight into possible mechanisms of the coupling reaction. Special attention is paid to roles played by the ionic liquid.

Suzuki cross coupling reaction catalyzed by supported gold nanoparticle in ionic liquid: A computational study

248th National Meeting (2014)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.