The rearrangement of 3-methyl-2-oxetanone (lactone) into methacrylic acid has been explored using DFT methods. Calculations were performed for (i) intramolecular, (ii) lactone-lactone and (iii) water and phosphomolybdic acid catalyzed conversions. The water and acid surface catalyzed route exhibited the lowest activation barrier (156 kJ mol^-1) of the three reaction pathways and overall is slightly endothermic (ΔH _f = 37 kJ mol^-1). Graphical Abstract: The rearrangement of 3-methyl-2-oxetanone (lactone) into methacrylic acid is catalyzed by water and phosphomolybdic acid with an activation barrier of 156 kJ mol^-1. © 2010 Springer Science+Business Media, LLC.

Nguyen N.H., Kendell S., Le Minh C., Brown T.

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Từ khóa : Activation barriers; Catalyzed conversion; DFT; DFT method; Lactone; Methacrylic acids; Phosphomolybdic acid; Three reaction pathways; Catalysts; Oxidation; Sulfur compounds; Acids