Mechanism of Depolymerization Reaction of Polyethylene Terephthalate: Experimental and Theoretical Studies
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The depolymerization reaction of polyethylene terephthalate (PET) was analyzed on the basis of both experimental data and numerical data obtained from quantum chemistry calculations. Various alcohols were used as solvents in the search for the reaction mechanism. The activation energy obtained from the optimized structures of the ground state and the transitional state was compared with our experimental data. Based on these comparisons, it was found that the formation of rings from alkoxyl groups and carbonyl carbon atoms at the transitional state is highly important when the ester bonds of PET are broken. Moreover, the most appropriate alcohol was suggested for the depolymerization reaction.
KeywordsPolyethylene terephthalate Transesterification Electrostatic potential distribution