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RISS 인기검색어
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- 저자 : Grosslight, Samantha Marie (검색결과 1 건)
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Interrogating Catalytic Processes with Data Science, Computational Chemistry, and Synthesis
Grosslight, Samantha Marie The University of Utah ProQuest Dissertations & Th 2021 해외박사(DDOD)
This dissertation utilizes data-driven workflows to gain a deeper understanding of the features influencing selective catalytic processes. Selectivity within catalytic processes can be affected by numerous components, such as the reacting partners, ligand, and additives. Additionally, the degree to which different reaction components affect selectivity may not be the same. This can make gaining mechanistic insight into catalytic processes challenging. Furthermore, this complexity can pose challenges in predicting the outcome when a reaction component is changed. This dissertation investigates different types of catalytic processes using various tools within data science and computational chemistry to gain insight into mechanistic details. A particular focus is placed upon utilizing data-driven workflows that use tools such as multivariate linear regression (MLR), transition state analysis (TS), and experimentation.An overview of all general considerations and tools applied within this dissertation is discussed in Chapter 1. Variations of this data-driven workflow are used for three diverse projects within this dissertation. Chapter 2 evaluates the site-selective acylation of steroidal natural products with BINOL derived chiral phosphoric acids (CPA). Catalyst features that were uncovered to be critical for site-selectivity were the proximal steric bulk in addition to the non-covalent interactions between the substrate and catalyst. Chapter 3 integrates an atroposelective Pd catalyzed Negishi cross-coupling with pyridine heterocycles. MLR and TS analysis are being used to decipher the reaction components that are critical for dictating atroposelectivity. Finally, Chapter 4 extends these tools to the site-selective Pd-catalyzed cross-coupling of polychlorinated heterocycles, focusing on understating the role that phosphine ligands can have on selectivity.By utilizing a data-driven workflow, diverse catalytic processes can be studied to understand the implications that various reaction components can have upon selectivity. This can guide the changes, such as using new ligands, that should be made to affect the desired outcome.
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