Kinetics and quantum chemical study for cyclotrimerization of propanal catalyzed by Brönsted acidic ionic liquids

• Kinetic process for cyclotrimerization of propanal catalyzed by BAILs was investigated.
• We examined the relationships between catalytic activity and acidity of BAILs.
• Interactions between propanal molecule and ion pairs of BAILs had been studied by DFT.
• The stronger of the interaction, the easier for propanal to be activated.

Several Brönsted acidic ionic liquids (BAILs) were synthesized and used as catalysts for the cyclotrimerization of propanal. The acidity of different BAILs was explored and a preliminarily study of the relationship between catalytic activity and acidity was performed. The kinetics for the BAILs-catalyzed cyclotrimerization of propanal was studied systemically to determine the kinetic model and the kinetic parameters by taking [BSTMG][HSO4] as the representative catalyst. The effects of various parameters such as catalyst loading, reaction temperature on the kinetics were examined in detail. Besides, the structures of three representative BAILs and the interactions between propanal molecule and ionic pairs of BAILs were studied by means of quantum chemistry calculations.

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