Open Access. Powered by Scholars. Published by Universities.®
Physical Sciences and Mathematics Commons™
Open Access. Powered by Scholars. Published by Universities.®
- Keyword
-
- Density functional theory (2)
- 3D Printing (1)
- 3D Printing Applications (1)
- Amylin (1)
- Amyloid (1)
-
- And Lanthanides (1)
- Anions (1)
- Anti-counterfeiting (1)
- Battery (1)
- Carbon Microfibers (1)
- Carbon-Fluorine bond (1)
- Catalyst Design (1)
- Cathode (1)
- Characterization (1)
- Computational Chemistry (1)
- Conducting polymers (1)
- Conjugated systems (1)
- Cooperative ligand reactivity (1)
- Cyclic voltammetry (1)
- Cyclohexene (1)
- Diabetes (1)
- Electrochemistry (1)
- Electronic structure (1)
- Gold nanostars (1)
- Graphene Powder (1)
- Heterogeneous Catalysis (1)
- Hollow Nanoparticles (1)
- IAPP (1)
- Ketone Formation (1)
- Ligands (1)
Articles 1 - 11 of 11
Full-Text Articles in Physical Sciences and Mathematics
Isolating The Electronic Effects Of Systematic Twist In Highly Substituted Aromatic Hydrocarbons Using Density Functional Theory, Grace Tully, Emily A. Jarvis
Isolating The Electronic Effects Of Systematic Twist In Highly Substituted Aromatic Hydrocarbons Using Density Functional Theory, Grace Tully, Emily A. Jarvis
Honors Thesis
Density functional theory (DFT) was employed to investigate dodecaphenyltetracene as well as similar molecules containing differing backbone lengths and electron withdrawing groups with interest in manipulating the twist to lower the LUMO level for increased electron mobility. Optimization and frequency time-independent calculations followed by time-dependent (TD-DFT) energy calculations were performed at the B3LYP/G-311G level of theory to analyze electronic trends as a result of increased backbone length and consequently distorted end-to-end molecular twist. These calculations demonstrate a linear relationship with negative slope between the estimated HOMO-LUMO, fundamental, and optical gaps as a function of the number of fused rings along …
Hollow Mn3o4 Nanoparticles For Catalytic Oxidation Of Alkenes In Air, Nathan R. Loutsch
Hollow Mn3o4 Nanoparticles For Catalytic Oxidation Of Alkenes In Air, Nathan R. Loutsch
Honors Thesis
Oxidized hydrocarbons (epoxides, alcohols, carboxylic acids, ketones, and aldehydes) have many uses including fuel production, pollution treatment, and chemical synthesis. These compounds can be formed by oxidizing alkenes and alkanes with the assistance of a catalyst. Heterogeneous catalysts have greater recyclability, but traditionally have lower activity and selectivity. Due to the increased relative surface area, nanomaterials can overcome some of the physical limitations. The Hoefelmeyer lab developed a new nanomaterial: hollow Mn3O4 nanoparticles. Sensitive synthetic conditions have been optimized. Due to the increased relative number of edge and corner atoms, the reactive properties of most small nanomaterials increase. Because of …
Nitro-Aromatic Polymers For Conversion-Style Battery Cathodic Materials, Brady P. Samuelson
Nitro-Aromatic Polymers For Conversion-Style Battery Cathodic Materials, Brady P. Samuelson
Honors Thesis
The development of organic electrode materials in rechargeable batteries has seen a resurgence in recent decades. This spike in interest is mostly due to the increased investments in renewable energy sources, grid-scale energy storage, and the rapid transition to electric vehicles. Current lithium battery cathode materials typically use some form of lithium metal oxide (specific capacity: 272 mAh g-1 which has problems with limited capacity, thermal runaway, and an unreliable supply chain. Our research group’s solution involves investigating new lightweight, organic redox groups combined with a conductive polymer backbone to serve as a possible replacement for the cathode in …
Suzuki Coupling Catalyzed By (8-(Dimesitylboryl)Quinoline)Palladium(0) Species: A Theoretical Analysis, Haley S. Rust
Suzuki Coupling Catalyzed By (8-(Dimesitylboryl)Quinoline)Palladium(0) Species: A Theoretical Analysis, Haley S. Rust
Honors Thesis
The Suzuki reaction is a catalyzed cross-coupling reaction which is of upmost importance in the formation of carbon-carbon (C-C) bonds in modern organic synthesis. Recently a new catalyst including an 8-(dimesitylboryl)quinoline for the coupling of aryl halides with phenylboronic acids was synthetized. We synthesized ligand that includes a frustrated Lewis pair, (quinolin-8-yl)dimesitylborane (DMBQ), complexed it with group X metals (nickel (Ni), palladium (Pd), and platinum (Pt)), and studied the process of oxidative addition with carbon-fluorine (C-F) bonds and activation towards Suzuki coupling. Mayer bond analysis and electron localization function maps showed a bond between the boron center in the ligand …
Electronic Structure And Dynamics Of Uranyl-Peroxide Species, Ethan T. Hare
Electronic Structure And Dynamics Of Uranyl-Peroxide Species, Ethan T. Hare
Honors Thesis
Uranyl-peroxide nanocapsules are a unique family of self-assembled actinide species. Uranyl ions rapidly self-assemble in basic peroxidic media through a myriad of reactions to coalesce into a single nanocapsule that includes both peroxide and hydroxide bridging groups between the uranyl moieties. A wide variety of capsules can be formed, and it has been proposed that square and pentagonal building blocks assemble prior to nanocapsule formation. We have studied the speciation of the pentagonal 2) uranyl-peroxide nanocapsule building blocks using density functional theory calculations. We predicted the most favorable speciation pathways for the self-assembly of the building blocks prior to cluster …
Nitro Group Reduction For Use In Organic, Cathodic Materials, Brock G. Goeden
Nitro Group Reduction For Use In Organic, Cathodic Materials, Brock G. Goeden
Honors Thesis
The industrial demand for higher capacity, light-weight battery materials has skyrocketed in recent years due to heavy investments in portable electronics, electronic vehicles, and renewable energy sources. However, rechargeable battery technology has seen little improvement since the invention of the Lithium-Ion battery in the 1980s. The low energy density of the traditionally utilized LiCoO2 cathodic material (specific capacity: 272 mAh g-1), has limited its potential to meet these increasing demands. To solve this problem, our research group is investigating new types of lightweight, organic, polymeric materials with conductive backbones as a possible replacement for the cathodic materials in Lithium-Ion batteries. …
Mechanistic Study Of Cooperative Ligand-Centered Reactivity In Triaminoborane-Bridged Diphosphine Complexes, Clara Kirkvold
Mechanistic Study Of Cooperative Ligand-Centered Reactivity In Triaminoborane-Bridged Diphosphine Complexes, Clara Kirkvold
Honors Thesis
Reactive ligand platforms containing trisubstituted boranes have been effective in promoting new types of small molecule reactivity and catalysis with transition metals. Our project is aimed at developing triaminoborane-bridged diphosphines that participate in cooperative ligand-centered reactivity while bound to transitions metals. Here we present a density functional theory (DFT) mechanistic study on a series of ligand centered reactions at a boron center on a metal complex, PhTBDPhosMCl2 (M = Ni or Pd and TBDPhos = 1,8,10,9-triazaboradecalin). Our work focuses specifically on the nickel complexes. PhTBDPhosNiCl2 can react with several molecules to produce trans H-X addition (X=OH …
Enhancing Upconversion Nanoparticle Performance Of Nayf4: Yb,Tm With Doping Optimization And Shell Addition And Of Nayf4: Yb,Er With Yb,Nd Shell Addition, Ashleigh M. Chov
Enhancing Upconversion Nanoparticle Performance Of Nayf4: Yb,Tm With Doping Optimization And Shell Addition And Of Nayf4: Yb,Er With Yb,Nd Shell Addition, Ashleigh M. Chov
Honors Thesis
Upconversion (UC), is a phenomenon that occurs when low-energy excitation (usually near-infrared (NIR)) results in higher-energy emission. Upconversion nanoparticles (UCNPs) are particles less than 100 nm in size that are synthesized using rare earth metals such as Yb, Er, Tm, and Y. UCNPs have important applications in a variety of fields, including bio-imaging, security printing, and latent fingerprint development. Traditional methods for latent fingerprint development such as fluorescent powder dusting have several drawbacks including low contrast, high background interference, and autofluorescence. NIR-to-NIR UCNPs are composed of NaYF4: Yb, Tm and emit 800 nm light under 980 nm excitation …
Using Surface-Enhanced Raman Scattering Of Gold Nanostars For Encoding Molecular Information, Samantha E. Curry
Using Surface-Enhanced Raman Scattering Of Gold Nanostars For Encoding Molecular Information, Samantha E. Curry
Honors Thesis
Increases in the selling of illicit goods warrant a subsequent need for even more sophisticated methods to prevent counterfeit products from being sold. Surface-enhanced Raman spectroscopy (SERS) has the potential to be a powerful tool to thwart counterfeiters because the unique security tags fabricated with this method are difficult to reproduce without knowing the “secret” recipes used in their preparation. In this work, gold nanostars are used as SERS active substrates since their branched structure allows for strong coupling between the light and plasmonic nanoparticles. As a result, Raman signals of trace amount of chemicals can be easily detected. The …
Current And Future Applications Of 3d Printing Using Custom-Made Materials, Bridger T. Irons
Current And Future Applications Of 3d Printing Using Custom-Made Materials, Bridger T. Irons
Honors Thesis
The use of 3D printers has increased exponentially from its inception in the 1980s. Recently, the ability to design and create detailed objects has drawn the attention of many who wish to capitalize on this highly customizable process. With much of the focus in this industry being placed on finding new printable materials, many are overlooking the possibility of modifying existing materials. The aim of our research was to modify the materials already being used by 3D printers to alter their properties and explore future possible applications. We examined the addition of graphene powder, carbon microfibers, and other nanoparticles to …
Zn(Ii), Cu(Ii), Sn(Ii), And Ni(Ii) And Other Metal Cations Do Not Prevent The Aggregation Of Hiapp, Charles Hoying
Zn(Ii), Cu(Ii), Sn(Ii), And Ni(Ii) And Other Metal Cations Do Not Prevent The Aggregation Of Hiapp, Charles Hoying
Honors Thesis
The Zn(II) metal ion has been shown to interact with Islet Amyloid Polypeptide (IAPP), a protein implicated in the progression of Type II Diabetes Mellitus, in such a way as to prevent the protein from aggregating into toxic fibers. We set out to find whether other metal ions might similarly prevent IAPP aggregation. Using Thioflavin T (ThT) spectroscopic assays, which measure fluorescence of ThT upon binding to aggregated IAPP, we observed a decrease in aggregation when incubated with Zn(II), Cu(II), Ni(II), and Sn(II). Atomic Force Microscopy (AFM), which can visualize fibril formation, revealed that the metals were not inhibiting IAPP …