Ionic liquid structure effect upon reactivity of toluene carbonylation: 1. Organic cation structure

Modeling of ionic liquids derived from AlCl3/1-R-3-Me-imidazolium chloride (R = ethyl, n-butyl, benzyl, n-hexyl, n-octyl, n-dodecyl) by semi-empirical methods shed light on the observed activity patterns in toluene carbonylation as the R-group was changed.