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Full-Text Articles in Physical Sciences and Mathematics
Computational Studies Of Dinuclear Catalytic Reaction Mechanisms, James Curtis Coombs Iii
Computational Studies Of Dinuclear Catalytic Reaction Mechanisms, James Curtis Coombs Iii
Theses and Dissertations
Heterodinuclear and homodinuclear metal complexes with a direct metal-metal interaction offer the potential for unique catalysis due to cooperativity effects that impact reaction mechanisms, reactivity, and selectivity. Quantum-chemical density functional theory (DFT) calculations can directly examine the origin of dinuclear reactivity and selectivity effects. Chapter 1 provides a short overview of heterodinuclear and homodinuclear catalysts that have been experimentally and computationally examined. Chapter 2 reports our study using DFT methods to understand the mechanism and reactivity of a heterodinuclear Co-Zr catalyst with phosphinoamide ligands that catalyzes a Kumada coupling between alkyl halides and alkyl Grignards. Chapter 3 reports DFT calculations …
Development Of Cooperative Catalytic Systems And Bimetallic Catalysts For Organic Synthesis, Kelton Guy Forson
Development Of Cooperative Catalytic Systems And Bimetallic Catalysts For Organic Synthesis, Kelton Guy Forson
Theses and Dissertations
The development of new catalysts for organic synthesis is an important pursuit that enables the discovery of new and more efficient reactions and the identification of new reaction mechanisms. Cooperative catalytic systems and bimetallic catalysts represent unique approaches to catalyst development that achieve reactivity that cannot be obtained with a single catalyst or metal. These types of catalysts can activate substrates in unique ways, facilitate reactions under mild conditions, increase substrate scope, and provide access to completely new transformations. The first part of this work describes the development of a cooperative nickel-titanium-catalyzed amination of allylic alcohols. The cooperative effects of …
Developing The Next Generation Of Heterogeneous Catalysts: Metal-Organic Framework Thin Films And Their Derivatives, Hans Christian Anderson
Developing The Next Generation Of Heterogeneous Catalysts: Metal-Organic Framework Thin Films And Their Derivatives, Hans Christian Anderson
Theses and Dissertations
Metal-Organic Frameworks (MOFs) are an important class of materials that are gaining increasing relevance for many fields including energy storage, CO2 capture, photovoltaics, and catalysis. MOF mediated synthesis (MOFMS) is the decomposition of a MOF to form an amorphous carbon material decorated with metal nanoparticles. MOF thin films are an area where MOFMS has not been thoroughly explored, yet they are likely to be industrially relevant due to their potential application as highly dispersed, sinter resistant supported catalysts. In this work, we have developed a method for the growth of copper- and zinc-based MOF thin films on silicon- and aluminum- …