講師 Prof. Hyung Kim
Department of Chemistry, Carnegie Mellon University, USA
題目 Chemical Reactions in Ionic Liquids: A Computational Study.
日時 2015年12月9日（水） 午後3時
要旨 Due to their unique properties, such as a low melting point, non-volatility, non-flammability, good chemical and thermal stability, and a wide electrochemical window, ionic liquids (ILs) have a wide range of applications in chemistry, electrochemistry and related areas. In this lecture, we present highlights of our recent computational study to understand mechanisms and controlling factors of various chemical processes in imidazolium-based ILs, including unimolecular electron transfer (ET), CO2 capture and heterogeneous Suzuki cross-coupling reactions. ILs play differing roles for these processes, viz., those of a reaction medium, an active reaction partner and an activator of catalysts, respectively. In the case of ET, reaction free energetics and barrier crossing dynamics in ILs are studied using molecular dynamics (MD) computer simulations and compared with those in acetonitrile. The mechanisms of CO2 capture in ILs consisting of imidazolium and acetate ions are analyzed via the density functional theory (DFT) as well as classical and ab initio MD. Finally, the promotion by ILs of Suzuki cross-coupling reaction catalyzed by gold nanoclusters is examined using DFT.