Combined Computational and Experimental Investigation of Reaction Mechanisms Applied to CVD Precursor Chemistry and Transition Metal Catalyzed Reactions

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Combined Computational and Experimental Investigation of Reaction Mechanisms Applied to CVD Precursor Chemistry and Transition Metal Catalyzed Reactions

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2022-08

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This thesis is a disparate collection of research involving computational chemistry, materials chemistry, and organometallic chemistry. Computational chemistry is used throughout to support experimental research and improve our fundamental understanding of the chemistry being studied. One common theme is the use of computations to understand reaction mechanisms and use this to inform experimental design. Chapter 2 investigates the gas phase thermochemistry of alkyl tin precursors in CVD applications to identify useful precursor properties. Chapter 3 uses density functional theory to understand a titanium catalyzed oxidative N-N coupling reaction. Chapter 4 utilizes a kinetic investigation of palladium catalyzed carbonylation reactions to assist in the development of a terpolymerization reaction to synthesize polyketoester polymers with tunable properties.

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University of Minnesota Ph.D. dissertation. August 2022. Major: Chemistry. Advisor: Ian Tonks. 1 computer file (PDF); xx, 162 pages + 2 supplemental files.

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Harkins, Robin. (2022). Combined Computational and Experimental Investigation of Reaction Mechanisms Applied to CVD Precursor Chemistry and Transition Metal Catalyzed Reactions. Retrieved from the University Digital Conservancy, https://hdl.handle.net/11299/243172.

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