An Experimental and Theoretical Study on the Aldol Condensation on Zirconium-Based Metal-Organic Framework

Abstract:

The aldol condensation of acetone in zirconium-based metal-organic framework functionalized by a sulfonic acid group (UiO-66-SO₃H) has been theoretically investigated using the density functional theory. Acetone adsorbed on the UiO-66-SO₃H with the adsorption energy of -17.4 kcal/mol. The catalyzed reaction has been proposed to be a two-step mechanism: the tautomerization of keto form to produce enol form of acetone, and the aldol condensation to produce diacetone alcohol. The activation energies were calculated to be 27.2 and 6.4 kcal/mol, respectively. For the experimental part, UiO-66-SO₃H catalyst was synthesized and characterized by X-ray diffraction and IR spectroscopy. The catalytic reaction was carried out in a stirred batch reactor at different temperatures to optimize the reaction conditions. The obtained products were analyzed by ¹H-NMR spectroscopy and chromatography techniques. This study demonstrated that UiO-66-SO₃H can be used as a solid catalyst for the aldol condensation reaction.

• Periodical: Key Engineering Materials (Volume 757)
• Pages: 98-102
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.757.98
• Online since: October 2017
• Authors: Worawaran Thongnuam, Suwapich Pornsatitworakul, Thana Maihom, Piti Treesukol, Nongpanga Jarussophon, Phornphimon Maitarad, Kanokwan Kongpatpanich, Bundet Boekfa*
• Keywords: Acetone, Aldol Condensation, M06-L Functional, Metal-Organic Framework (MOF), UiO-66-SO₃H

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