Affiliation:
1. Department of Chemistry Carnegie Mellon University Pittsburgh PA 15213 USA
Abstract
AbstractA brief account is given of highlights of our computational efforts – often in collaboration with experimental groups – to understand spectroscopic and chemical properties of ionic liquids (ILs). Molecular dynamics, including their inhomogeneous character, responsible for key spectral features observed in dielectric absorption, infra‐red (IR) and fluorescence correlation spectroscopy (FCS) measurements are elucidated. Mechanisms of chemical processes involving imidazolium‐based ILs are illustrated for CO2 capture and related reactions, transesterification of cellulose, and Au nanocluster‐catalyzed Suzuki cross‐coupling reaction with attention paid to differing roles of IL ions. A comparison with experiments is also made.
Funder
National Science Foundation
National Energy Research Scientific Computing Center
Subject
Materials Chemistry,General Chemical Engineering,Biochemistry,General Chemistry