Document Type
Honors Thesis
Date of Award
Fall 2023
Abstract
This study delves into analyzing the change in reaction enthalpy and activation energies of the Diels-Alder reaction for the synthesis of hydrogels, possessing diverse applications in scientific domains due to their unique properties. Utilizing the Diels-Alder reaction for hydrogel creation allows tailored structures responsive to specific stimuli. Theoretical calculations, employing computational methods, utilized the latest Spartan software (version 20) and conducting gas-phase calculations with semi-empirical methods (PM3) and Hartree-Fock (6-31G*). This research examines the hypothesis regarding the potential enhancement of reaction favorability through the introduction of an aromatic ring into the product, along with the incorporation of an electron-donating group as a substituent. The objective is to reduce the enthalpy gap, ultimately yielding a more stable product. The findings indicate that the inclusion of an aromatic ring coupled with an electron-donating groups on the reactants facilitates a more favorable reaction, further contributing to the reduction of the enthalpy gap. However, the extent of the substituent effect varies between the three reactions, showing a more pronounced impact in the anti-aromatic reactions, whereas in the reaction yielding an aromatic product, the aromatic structure itself emerges as the primary determinant driving the reaction.
Advisor
Allan Headley
Recommended Citation
Bhasin, Sejal, "Understanding Favorability in Diels-Alder Reaction For Hydrogel Synthesis: A Computational Study" (2023). Honors Theses. 231.
https://digitalcommons.tamuc.edu/honorstheses/231
Keywords
Diels-Alder reaction; hydrogels; enthalpy; activation energy; semi-empirical; Hartree-Fock