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dc.contributor.advisorPatrick, Amanda
dc.contributor.authorKaushalya, Widana
dc.date.accessioned2020-11-19T22:55:19Z
dc.date.available2020-11-19T22:55:19Z
dc.identifier.urihttps://hdl.handle.net/11668/20880
dc.description.abstractWhile chemical isomers typically have distinct properties, differentiating between them is often an analytical challenge, especially for mass spectrometric methods. Infrared multiple photon dissociation (IRMPD) spectroscopy and ion mobility spectrometry (IMS) can be useful in analysis of such isomeric compounds; however, experimental results alone do not directly provide in-depth structural information. In this thesis, computational chemistry is first used to explain experimental results and understand the conformational preference of the gas phase ions formed from the lithiation of cis-3, cis-4 and trans-4 hydroxyproline isomers and then used in a predictive manner to evaluate IRMPD spectroscopy and IMS as potential paths forward for the characterization of isomeric dye species. Finally, theoretical methods are used to begin to understand the dissociation pathways of lithiated hydroxyproline isomers in the gas phase, which is ongoing.en_US
dc.subjecthydroxyprolineen_US
dc.subjectIRMPDen_US
dc.subjectisomersen_US
dc.subjectcomputationalen_US
dc.titleComputational chemistry investigation of gas-phase structures, infrared spectroscopy, and dissociation pathways of isomeric moleculesen_US
dc.typeGraduate Thesisen_US
dc.publisher.departmentDepartment of Chemistryen_US
dc.publisher.collegeCollege of Arts and Sciencesen_US
dc.date.authorbirth1990-07-12
dc.subject.degreeMaster of Scienceen_US
dc.subject.majorChemistryen_US
dc.contributor.committeeMlsna, Todd
dc.contributor.committeeWipf, David O.
dc.date.defense2020-10-07
dc.date.graduation2020-11-25


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