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dc.rights.licenseCC-BY-NC-ND
dc.contributor.advisorArtrith, N.
dc.contributor.authorWeesep, Wendell van
dc.date.accessioned2023-12-09T00:01:31Z
dc.date.available2023-12-09T00:01:31Z
dc.date.issued2023
dc.identifier.urihttps://studenttheses.uu.nl/handle/20.500.12932/45633
dc.description.abstractThe search for functional replacements of fossil-based fuels and chemical building blocks has produced promising sugar-based chemicals. Among these is phthalic acid. An experimental procedure for the zeolite-catalyzed synthesis of 3-methyl phthalic anhydride, which was performed in our group, serves as the basis for a modeling investigation. Prior reported observations were used to design a computational DFT workflow. With a systematic application of the model Brønsted reaction a partial reaction network is produced. Inspection of this network yields observations on both thermodynamic and kinetic descriptions of the reaction. The model workflow gains validity by being able to rediscover intermediates that were assigned experimentally. The findings indicate that a previously ‘unexpected’ lactone intermediate results directly from a 1,3-substitution pattern on the reactant. This lactone is instrumental in determining the product composition and selectivity towards a phthalic anhydride precursor. The modular workflow can serve as a platform for future mechanistic analysis in similar reactions as well.
dc.description.sponsorshipUtrecht University
dc.language.isoEN
dc.subjectSuikers als bouwstenen voor hoogwaardige materialen. Vanuit eerder experimenteel onderzoek presenteren wij een computermodellering. De basis die uit deze resultaten voortkomt biedt aanknopingspunten voor het verbeteren van dit proces met katalyse. De uitkomsten in de vorm van het vergelijken van twee mogelijke reactie-verlopen wijst er op dat ongewenste bijproducten kunnen worden vermeden door zorgvuldig gekozen uitgangsstoffen toe te passen met en de chemische omgeving te beheersen
dc.titleTowards a de-novo route to drop-in biobased 3-methyl phthalic anhydride, a first principles computational study
dc.type.contentMaster Thesis
dc.rights.accessrightsOpen Access
dc.subject.keywordsDFT
dc.subject.courseuuNanomaterials Science
dc.thesis.id26404


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