Inorganic Chemistry Commons^™

Transition Metal Computational Catalysis: Mechanistic Approaches And Development Of Novel Performance Metrics, Brett Anthony Smith

Doctoral Dissertations

Computational catalysis is an ever-growing field, thanks in part to the incredible progression of computational power and the efficiency offered by our current methodologies. Additionally, the accuracy of computation and the emergence of new methods that can decompose energetics and sterics into quantitative descriptors has allowed for researchers to begin to identify important structure-function relationships that predict the properties of unexplored subspaces within the overall chemical space. Catalytic descriptors have been used frequently in data driven high-throughput computational screenings. With the use of machine learning, a large portion of the chemical space an be predicted in matter of minutes or …

Synthesis And Characterization Of 2,6-Diisopropylphenoxy Tetrapyrazinoporphyrazines As Potential Molecular Qubits, Benjamin Marx

Masters Theses

This thesis reports the synthesis of metal-free and metal-containing phthalocyanine derivatives using methods typical for that class of functional dyes. A mixture of the target compounds prepared here, one paramagnetic and one diamagnetic tetrapyrazinoporphyrazine, will be tested for their potential use in spintronics – the application of spin-active species in molecular electronics. Phthalocyanines and their derivatives are well-known for their ease of preparation and tunability; they have been utilized as sensitizers for photodynamic therapy of cancer and solar cells, as well as in catalysis and chemical sensing. Tetrapyrazinoporphyrazine complexes are compared with the parent phthalocyanine as their chemistry is similar …

Experimental Chronology And Investigation Of Yttrium Aluminum Garnet Nanoparticle Syntheses, Matthew Mcdonald

Doctoral Dissertations

Yttrium aluminum garnet (YAG) has been a material of intense interest since its discovery in 1964. Recently, efforts have been made to find alternate ways of producing YAG and other analogous oxides as dense materials for applications in lasers, scintillators, and optics. Methods of densification necessitate the use of nanomaterials as the building blocks for their development.

The production of nano-oxides is a diverse field with numerous methods, each with its own benefits and drawbacks. Methods like ball milling and solution combustion were chosen because of their projected simplicity, meanwhile flame spray pyrolysis and precipitation were chosen because of the …

Influence Of Tethered, Axially Coordinated Ligands On Rh(Ii,Ii)-Catalyzed Carbene Transfer Reactions, Cristian E. Zavala

Doctoral Dissertations

Dirhodium (II,II) paddlewheel complexes have become ubiquitous in diazo-mediated carbene transfer reactions. The Rh(II,II)-carbene intermediate is capable of a large variety of transformations such as cyclopropanation, C-H and X-H (O, N, S, Si, B) insertion reactions, cyclopropenations, and ylide transformations. Cyclopropanation reactions resulting in the formation of functionalized cyclopropane structures has always been a major focus in Rh(II,II)-carbene chemistry. Improvements on catalytic performance in cyclopropanations has largely focused on the modification of the bridging ligands and has resulted in Rh(II,II) catalysts that exhibit high reactivity and selectivity in cyclopropanation reactions. However, high enantio- and diastereoselectivity is not easily achieved with …