Bachelor of Science in Nursing
Date of Award
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 between the molecules’ projections, distances from the molecules’ projections to the ions, and the overall cavity sizes of each molecule. Finally, the properties of each potential host were compared and narrowed down to one porphyrin-based host molecule that is predicted to be the best molecule in terms of both ability to synthesize and success in binding.
Hill, Symphony, "Computational Investigation of Porphyrin-Based Host Design for Anions and Ion Pairs" (2023). Honors Theses. 214.