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Catalytic performance of pyridinium dihydrogen phosphate ionic liquid for butyl acetate production: theoretical insights and reaction kinetic studies

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Abstract

Catalytic properties of the protic ionic liquid pyridinium dihydrogen phosphate (P2HP) as a function of its electron structure was studied in the current paper for the first time. The electronic properties and chemical activity of P2HP were investigated by means of several theoretical approaches (using B3LYP/6–311 +  + G(2d,2p) level of theory) such as molecular electrostatic potential surface, natural population method, frontier molecular orbital analysis and reactivity (global and local) descriptors. In addition, Hammett functions were applied to know the P2HP acidity scale. It was found that an oxygen atom in the hydrogen phosphate anion attached to the aromatic ring manages the P2HP reactivity toward electrophilic reactions. On the other hand, a hydrogen atom in the other hydrogen phosphate fragment was responsible for the P2HP reactivity toward nucleophilic attack. Catalytic performance of the title compound was tested in the process of butyl acetate synthesis at different reaction conditions (temperature and catalyst loading). Important kinetic parameters (activation energy, pre-exponential factor, enthalpy, entropy and Gibbs free energy) were established as well. Moreover, a possible reaction mechanism for butyl acetate production in the presence of P2HP catalyst has been offered.

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  1. University “Prof. Dr. Assen Zlatarov”, Burgas, 8010, Bulgaria

    Ivaylo Tankov & Rumyana Yankova

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Tankov, I., Yankova, R. Catalytic performance of pyridinium dihydrogen phosphate ionic liquid for butyl acetate production: theoretical insights and reaction kinetic studies. Reac Kinet Mech Cat 135, 3131–3153 (2022). https://doi.org/10.1007/s11144-022-02292-w

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