Open Access. Powered by Scholars. Published by Universities.®
Physical Sciences and Mathematics Commons™
Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 4 of 4
Full-Text Articles in Physical Sciences and Mathematics
Computational Study Of The Rotational Barrier In Indole Derivatives, Javaughn Martinez
Computational Study Of The Rotational Barrier In Indole Derivatives, Javaughn Martinez
Honors Theses
The purpose of this computational study is to understand the rotational barrier in indole derivatives, leading to stereoisomers, specifically atropisomers, which will impact the research direction focused on the development of a porphyrin hosts in Professor Starnes’s group. The Starnes research group is working to synthesize a porphyrin host that can function as a sensor or to remove harmful and deleterious anions such as phosphate and nitrates (Busschaert, et al, 2015). We will utilize the data provided to understand the required energy to restrict a rotation around the indole-benzene bond. To do so, the indole derivatives will be studied using …
Substituent Effect Analysis On Halogen Bonding Interactions, Summer Hanson
Substituent Effect Analysis On Halogen Bonding Interactions, Summer Hanson
Honors Theses
This study was used to determine the significance of substituents placed on aromatic molecules and how electron-donating groups (EDG) and electron-withdrawing groups (EWG) affect the strength of the halogen bond. Each study involved the same substituents, each differing in electron-withdrawing and electron-donating capability. Five different systems were created on computational software to evaluate the distance between the halogen bond donor and halogen bond acceptor. In two studies, the goal was to find the best electron-donor on the halogen bond acceptor (donor of electron density) while the halogen bond donor remained constant. For one study, the goal was to determine the …
Computational Investigation Of Porphyrin-Based Host Design For Anions And Ion Pairs, Symphony Hill
Computational Investigation Of Porphyrin-Based Host Design For Anions And Ion Pairs, Symphony Hill
Honors Theses
Little research has heretofore been devoted to studying the binding interactions between porphyrin-based molecular hosts and anions or ion pairs. Such interactions could be important in synthesizing molecules capable of detecting, binding, extracting, and transporting ions of biological, environmental, and industrial significance. With this in mind, computational studies of nine different porphyrin hosts were performed to examine the structural and binding properties of each molecule and potential ion guests. Using the Spartan computational chemistry software, each porphyrin was modeled and binding was tested with a number of ions of different shapes and sizes. Data was then collected regarding the distances …
Interactions Of Zn2+ On Insulin Oligomer Formation, Stability, And Fragmentation: Analysis Using Esi-Im-Ms, Tiffany Culver
Interactions Of Zn2+ On Insulin Oligomer Formation, Stability, And Fragmentation: Analysis Using Esi-Im-Ms, Tiffany Culver
Honors Theses
Insulin is a hormone protein essential to the regulation of blood sugar levels. Although it is active as a hormone in the monomer (single insulin unit) form, it is stored in the pancreas as a hexamer – a coordination of six insulin units and zinc ions. This research analyzes the effects of zinc ions on the formation, stability, and fragmentation of the hexamer and other oligomer species in varying solution and instrument conditions, including the ability of the higher oligomers to transfer from crystallization to solution to a gas phase for analysis using electrospray ionization ion mobility mass spectrometry (ESI-IM-MS). …