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Articles 1 - 5 of 5
Full-Text Articles in Other Chemistry
Computational Analysis Of The Spin Trapping Properties Of Lipoic Acid And Dihydrolipoic Acid, Matthew Bonfield
Computational Analysis Of The Spin Trapping Properties Of Lipoic Acid And Dihydrolipoic Acid, Matthew Bonfield
Electronic Theses and Dissertations
While the spin trapping properties of thiols have been investigated through EPR analysis and kinetics studies, few groups have studied these properties using strictly computational methods. In particular, α-lipoic acid (ALA) and its reduced form, dihydrolipoic acid (DHLA), one of the strongest endogenously produced antioxidants, show potential for being effective, naturally occurring spin traps for the trapping of reactive oxygen species. This research covers electronic structure calculations of ALA, DHLA, and their corresponding hydroxyl radical spin adducts, performed at the cc-pVDZ/B3LYP/DFT level of theory. The effects on DHLA introduced by other radicals such as ·OOH, ·OCH3, …
Ab Initio And Semi-Empirical Calculations Of Cyanoligated Rhodium Dimer Complexs, Yazeed Asiri
Ab Initio And Semi-Empirical Calculations Of Cyanoligated Rhodium Dimer Complexs, Yazeed Asiri
Electronic Theses and Dissertations
Molecular modeling, using both ab initio and semi-empirical methods has been undertaken for a series of dirhodium complexes in order to improve the understanding of the nature of the chemical bonding in this class of homogeneous catalysts. These complexes, with carboxylamidate and carboxylate ligands, are extremely functional metal catalysts used in the synthesis of pharmaceuticals and agrochemicals. The X-ray crystallography shows anomalies in the bond angles that have potential impact on understanding the catalysis. To resolve these issues, minimum energy structures of several examples (e.g. Rh2(NHCOCH3)4, Rh2(NHCOCH3)4NC, Rh …
Facilitating Conceptual Learning In Quantitative Chemistry, Sarah R. Johnson
Facilitating Conceptual Learning In Quantitative Chemistry, Sarah R. Johnson
Electronic Theses and Dissertations
Traditional chemistry laboratory courses have a manual consisting of “step-by-step” experiments; instructions are given to complete experiments, requiring minimal information/concepts processing to be successful. This experience leaves students unprepared for the real-world, where critical thinking skills are needed to conduct research. This study focused on building analytical techniques, conceptual knowledge, and critical thinking skills used to solve research problems. A new quantitative chemistry laboratory manual was developed to transition students from traditional to inquiry-based experiments, requiring analytical method development. Data showed students having less difficulty using the new manual (0.8281 average difficulty) on method development exam questions and experiments, compared …
Investigation Of The Chemical Protection Capacity Of Common Shoe Materials In Undergraduate Laboratories, Sarah E. Lawson
Investigation Of The Chemical Protection Capacity Of Common Shoe Materials In Undergraduate Laboratories, Sarah E. Lawson
Undergraduate Honors Theses
The objective of this study was to evaluate the chemical resistance of common shoe materials regularly worn in undergraduate chemistry laboratories by subjecting the materials to hydrochloric acid and sodium hydroxide. The materials tested were leather, canvas cotton, and polyester. Due to the lack of restriction on undergraduate laboratory footwear, the research discussed in this thesis is important to undergraduate universities. Currently, many universities across the nation only require undergraduate students to wear close-toed, close-heeled shoes in chemistry laboratories, and often the resistance of the shoe material to acids and bases may not be taken into careful consideration. Overall, the …
Ranking Methods For Global Optimization Of Molecular Structures, John Norman Mcmeen Jr
Ranking Methods For Global Optimization Of Molecular Structures, John Norman Mcmeen Jr
Electronic Theses and Dissertations
This work presents heuristics for searching large sets of molecular structures for low-energy, stable systems. The goal is to find the globally optimal structures in less time or by consuming less computational resources. The strategies intermittently evaluate and rank structures during molecular dynamics optimizations, culling possible weaker solutions from evaluations earlier, leaving better solutions to receive more simulation time. Although some imprecision was introduced from not allowing all structures to fully optimize before ranking, the strategies identify metrics that can be used to make these searches more efficient when computational resources are limited.