dc.rights.license | CC-BY-NC-ND | |
dc.contributor.advisor | Artrith, N. | |
dc.contributor.author | Weesep, Wendell van | |
dc.date.accessioned | 2023-12-09T00:01:31Z | |
dc.date.available | 2023-12-09T00:01:31Z | |
dc.date.issued | 2023 | |
dc.identifier.uri | https://studenttheses.uu.nl/handle/20.500.12932/45633 | |
dc.description.abstract | The 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.sponsorship | Utrecht University | |
dc.language.iso | EN | |
dc.subject | Suikers 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.title | Towards a de-novo route to drop-in biobased 3-methyl phthalic anhydride, a first principles computational study | |
dc.type.content | Master Thesis | |
dc.rights.accessrights | Open Access | |
dc.subject.keywords | DFT | |
dc.subject.courseuu | Nanomaterials Science | |
dc.thesis.id | 26404 | |