Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 20 for “"Reaction Optimization"”.
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Synthesis of universal training sets and applications of chemoinformatics toward enantioselective reaction optimization
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2024-08-01
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Transfer Learning for Accelerated Process Development
… of process development. Part I focuses on reaction optimization, where I propose a benchmarking framework for comparing machine learning strategies for reaction optimization and demonstrate the benefits of using multi-task learning to accelerate chemical reaction optimization. In Part II, I …
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Automated microreactor system for reaction development and online optimization of chemical processes
Developing the optimal conditions for chemical reactions that are common in fine chemical and pharmaceutics is a difficult and expensive task. Because syntheses in these fields have multiple reaction pathways, a significant number of experiments are required to determine the conditions that …
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Ruthenium-Catalyzed Transformations for the Synthesis of Conjugated Dienes
… silylative coupling using RuHCl(CO)(PCy3)2. The reaction optimization, mechanistic hypothesis and substrate scope for the coupling with acrylates and vinyl boronates is described. The vinyl boronate scope and alkyne scope is presented, in addition to the selective derivatization of the boronate …
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Electrophilic Cyanation of Alkenyl Tosylates, Ketones and Amines using Disubstituted Malononitriles
… cyanating reagent byproduct was observed during reaction optimization.
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Stereoselective synthesis of 1,2-disubstitued βeta-amino alcohols and amino thiols
… available sulfur electrophile. An expedited reaction optimization was achieved by employing multivariate Design of Experiment optimization ultimately resulting for a diverse set of anilines and benzylamines react with different styrenes to afford products in good yield and stereoselectivity. …
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Development of a Ni-Catalyzed Enantioselective Intramolecular Mizoroki- Heck Reaction for the Synthesis of Phenanthridinone Derivatives
… coupled to the desymmetrizing Mizoroki-Heck reaction is a novel synthetic tool to form potentially bioactive phenanthridinone analogs from inexpensive and easily available starting materials. This work describes a rare example of the direct replacement of palladium for nickel in our …
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Rhodium-catalyzed Asymmetric Carbon-Carbon Bond Formation Leading to the Development of Rhodium/Palladium Multi-metal Catalysis
… palladium catalysis in the development of domino reactions. The contents are divided into 4 chapters. Chapter 1 describes the rhodium-catalyzed asymmetric ring opening (ARO) of strained bicyclic alkenes using silyl enolates. The development of this method achieved a highly enantioselective …
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Nondirected C(sp2)–H Activation of (Hetero-)Arenes Through Ligand-Enabled Palladium Catalysis
… of several classes of heteroarenes. Reaction optimization was performed using a multi-substrate-screening approach, which allowed for the identification of optimal reaction conditions for different classes of heteroarenes from a minimal amount of screening reactions. Investigations of …
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Biochemical Studies on Enzymatic Treatment of Pulp and Paper Mill Biosludge and Polymeric Lignin
… suggested oxidation and repolymerization of reaction products. We determined crystal structures of dye-decolorizing peroxidases (DyPs) FC2591 (from Frankia casuarinae), PF3257 (from Pseudomonas fluorescens), and PR9465 (from Pseudomonas rhizosphaerae). Using structure-based site-directed …
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The design, synthesis and evaluation of selective, non invasive imaging agents for atherosclerotic plaque.
… synthetic strategy was successful, subsequent reaction optimization will be required (increasing yield) before in vitro CA release could be evaluated. Thus, the targeted MRI CAs synthesized during this research study provide a starting point for novel imaging agents. These agents, which upon …
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Automated feedback in flow for accelerated reaction screening, optimization, and kinetic parameter estimation
… and online analytics for realtime monitoring of reactions. The further incorporation of feedback into automated systems invents an even greater possibility: the use of algorithms to intelligently manipulate different continuous variables-for instance temperature, time, and concentration-until an …
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Automated Execution and Optimization of Flow Chemistry on a Robotic Platform with Integrated Analytics
The development, optimization, and characterization of chemical processes for the synthesis of organic compounds, which play a key role in society as medicines and materials, is currently an expensive and laborious enterprise. These inefficiencies are driving efforts to develop automated, data-rich …
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Enabling the use of unstable, hazardous reagents with continuous flow synthesis
… using a simple, inexpensive copper catalyst. The reaction exhibits excellent functional group tolerance for both the arylisocyanide and boronic acid coupling partners. To avoid the direct handling of the pungent arylisocyanide starting materials, continuous flow chemistry is further demonstrated …
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Active Learning-Closed-Loop Optimisation for Organic Chemistry and Formulations Research
… focuses on strategies to automate chemical reactions and conditions optimisation by employing active learning-driven closed-loop optimisation and merging algorithmic efforts with robotic technologies. First, I explored the effect of different machine-readable representations on closed- loop …
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Novel reaction discovery with rapid high-throughput experimentation via infrared spectroscopy and enzymatic electrochemical oxidation of alcohols
… is to incorporate environmentally benign reaction design into routine and novel synthesis in order to minimize the use of toxic substances and waste while maximizing the overall efficiency of reaction processes. Both projects reported here encompass the idea of sustainability and …
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Data-rich experimentation and computer-aided strategies in reaction discovery, selectivity optimization, and structure elucidation
Submission published under a 24 month embargo labeled 'Closed Access', the embargo will last until 2026-12-01
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Target Based Design And Synthesis of Heterocycles in the Potential Treatment of Cancer and Opportunistic Infection
… project covers the Pd-catalyzed cross coupling reaction optimization on the 2,5-diaminoquinolines including mechanistic details of the coupling reaction.<br /> Opportunistic infection by Pneumocystis jirovecii in immunocompromised patients such as organ transplant, cancer and AIDS patients is …
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Developments in Nickel-catalyzed Transfer Hydrocyanation Reactions and Novel Skeletal Editing Strategies through Nitrogen Atom Insertion
… introduction of nitrile groups by hydrocyanation reactions that allow the formal addition of H–CN across unsaturated bonds, including alkenes and alkynes, and aryl cyanation strategies are described. While hydrogen cyanide is usually implemented on industrial scales, HCN-free transfer …
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Automating reaction development: hardware and software for fully-automated high-fidelity navigation of high-dimensional chemical reaction space
… such as platforms that prepare, run, and analyze reactions. The field of statistics offers a number of approaches to optimal experimental design that have formed the basis for so-called "quality-by-design" development strategies in the pharmaceutical industry. More recently, iterative, algorithmic …