Within the field of organic chemistry, the stability of proteins and other organic molecules has always been factored into consideration for most reactions. Focusing on ortho-phenylenes, in this case ortho-sexiphenyl, we wanted to determine the effect of nitrogen substitution on its folding tendency. Polyphenylenes are well-known materials in chemistry due to their chemical stability, inherent conjugation, and simplified synthesis pathways. The aromatic rings in these polymers make them efficient at conducting electricity and potentially electroluminescent. The work was conducted by using computational methods through the use of Avogadro and Gaussian 19. Avogadro was used to create the desired molecules and Gaussian 19 was used to calculate the folding energies of each molecule. Within Gaussian 19 the energies of each molecule was stabilized and electrostatic potential maps were made to help confirm the data. The data showed that the closer nitrogens are while in their fully folded state the less stable they are due to electrostatic forces. This type of computational work can be applied throughout chemistry, by finding the most stable molecule to use under given conditions and to find ways to make more stable molecules. This work has been beneficial for my intended career by allowing me to preemptively find the properties of molecules that I may not have access to and potentially find ways to see if this could be applied to finding more efficient methods to catalyze reactions that need more stable products.
Author: Hunter Martin
Faculty Advisor: Scott Hartley, Chemistry and Biochemistry
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