Computational Studies of the Formation of Imidazo[1,2-α]Pyridines Catalyzed by a Copper-Based Metal-Organic Framework

dc.contributor.advisorErmler, Walter C.
dc.contributor.authorGarza-Herrera, Efrain Sebastian
dc.contributor.committeeMemberXu, Fang
dc.contributor.committeeMemberChen, Banglin
dc.creator.orcidhttps://orcid.org/0000-0002-3248-3663
dc.date.accessioned2024-02-09T21:11:13Z
dc.date.available2024-02-09T21:11:13Z
dc.date.issued2022
dc.descriptionThis item is available only to currently enrolled UTSA students, faculty or staff. To download, navigate to Log In in the top right-hand corner of this screen, then select Log in with my UTSA ID.
dc.description.abstractThe purpose of this project is to corroborate a plausible reaction mechanism that was proposed for the synthesis of imidazo[1,2-α]pyridines catalyzed by the Cu(BDC) (BDC = 1,4-benzenedicarboxylate) metal-organic framework (MOF) by generating approximate reaction profiles for the uncatalyzed and catalyzed reaction pathways. Geometry optimization calculations for the intermediates were performed using the B3LYP functional, 6-311G** (H, C, N, O atoms) basis set, and the LANL2TZ(f) (Cu atoms) effective core potential (ECP) and basis set combination. The energy differences of the intermediates were calculated, with and without the presence of the catalyst, and relative energy diagrams were generated. The presence of the MOF catalyst lowered the relative energies of key intermediates in the reaction pathway by a substantial amount. The stabilization of these key intermediates approximately quantifies the viability of the reaction pathway in the proposed mechanism.
dc.description.departmentChemistry
dc.format.extent32 pages
dc.format.mimetypeapplication/pdf
dc.identifier.isbn9798358490307
dc.identifier.urihttps://hdl.handle.net/20.500.12588/3511
dc.languageen
dc.subjectDFT
dc.subjectGaussian
dc.subjectReaction Profile
dc.subject.classificationComputational chemistry
dc.subject.classificationChemistry
dc.titleComputational Studies of the Formation of Imidazo[1,2-α]Pyridines Catalyzed by a Copper-Based Metal-Organic Framework
dc.typeThesis
dc.type.dcmiText
dcterms.accessRightspq_closed
thesis.degree.departmentChemistry
thesis.degree.grantorUniversity of Texas at San Antonio
thesis.degree.levelMasters
thesis.degree.nameMaster of Science

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