Ion‐Reagent Interactions Contributing to Ionic Liquid Solvent Effects on a Condensation Reaction

摘要: Molecular dynamics simulations of solutions hexan-1-amine or 4-methoxybenzaldehyde in acetonitrile, an ionic liquid/acetonitrile mixture (χIL =0.2), and a number different (neat) liquids were performed, to further understand the solvent effects on condensation reaction these species. This work indicates that, presence liquid, amine group is exclusively solvated by components not that anion interacts with aldehyde 4-methoxybenzaldehyde. These interactions showed little dependence proportion liquid present. When varying cation there changes cation-amine interaction, 1-butyl-2,3-dimethylimidazolium bis(trifluoromethanesulfonyl)imide ([Bm2 im][N(CF3 SO2 )2 ]) was found order more than expected about amine. ordering likely origin large rate constant values determined [Bm2 ] for this explains anomaly seen previously. changing anion, between both hexan-1-amine, The differing magnitude causes subtle activation parameters reaction, provides explanation anomalous previously when anion.